3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-5.5424 -2.6767 -0.9705 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4870 -2.9462 -0.3142 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0408 -2.5282 1.1400 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5753 1.3602 -1.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 1.4284 1.1441 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9568 0.2579 1.7371 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4163 -0.0337 0.4278 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6417 -1.1720 -0.1684 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5574 -1.1420 0.6253 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2326 2.0091 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0873 1.6291 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2270 1.3037 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1844 0.8968 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2679 0.5988 2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4431 -0.0646 0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1662 2.4751 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9409 2.0125 -0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3732 -0.7244 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4234 0.7774 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8709 1.3528 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0872 -0.0156 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6041 -2.1877 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7131 -0.3531 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2537 0.1169 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5110 -0.4339 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7977 -1.9407 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5249 1.9405 2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 3.0728 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7898 0.2785 2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8986 -0.6238 1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3360 1.8499 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0282 3.1363 -0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6924 3.1236 -1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7832 3.0789 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4266 1.9048 -2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8159 -0.5103 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1971 -0.4684 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8241 0.7620 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3005 -0.3619 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1607 -1.5501 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4968 -2.9864 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5756 -1.8482 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 19 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 13 1 0 0 0 0
6 14 2 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 23 2 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 19 1 0 0 0 0
14 29 1 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 20 2 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-N-(1-methylpyrazol-3-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
4.2 InChl
InChI=1S/C17H16F3N5O/c1-11-15(16(26)22-14-6-7-24(2)23-14)21-10-25(11)9-12-4-3-5-13(8-12)17(18,19)20/h3-8,10H,9H2,1-2H3,(H,22,23,26)
4.3 InChlKey
DUTKICDSXNUMBM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=CN1CC2=CC(=CC=C2)C(F)(F)F)C(=O)NC3=NN(C=C3)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
