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

• ChemBase编号: 515031
• 分子式: C22H23F3N4O
• 平均质量: 416.4394296
• 单一同位素质量: 416.18239604
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC2)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1)(F)F
• InChI: InChI=1S/C22H23F3N4O/c23-22(24,25)30-19-9-6-18(7-10-19)16-28-13-12-21-27-26-20(29(21)15-14-28)11-8-17-4-2-1-3-5-17/h1-7,9-10H,8,11-16H2
• InChIKey: ZHVQKCNVRRYWBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenylethyl)-7-{[4-(trifluoromethoxy)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-{[4-(trifluoromethoxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-(2-phenylethyl)-7-[4-(trifluoromethoxy)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2700474
• LogD (pH = 7.4): 4.0377007
• Log P: 4.755609
• 摩尔折射率: 106.1723 cm^3
• 极化性: 40.51957 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -5.35
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6