3-(2-phenylethyl)-7-{[3-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 379298
• 分子式: C22H23F3N4
• 平均质量: 400.4400296
• 单一同位素质量: 400.18748142
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: FC(c1cccc(c1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1)(F)F
• InChI: InChI=1S/C22H23F3N4/c23-22(24,25)19-8-4-7-18(15-19)16-28-12-11-21-27-26-20(29(21)14-13-28)10-9-17-5-2-1-3-6-17/h1-8,15H,9-14,16H2
• InChIKey: NNZXSTXXXSLDKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-7-{[3-(trifluoromethyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-(2-phenylethyl)-7-{[3-(trifluoromethyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-(2-phenylethyl)-7-[3-(trifluoromethyl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.911455
• LogD (pH = 7.4): 3.6467896
• Log P: 4.202346
• 摩尔折射率: 109.0757 cm^3
• 极化性: 39.78278 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.68
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5