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

• ChemBase编号: 417659
• 分子式: C21H22F2N4
• 平均质量: 368.4229864
• 单一同位素质量: 368.18125316
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1c(cc(cc1)F)F)CC2
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C21H22F2N4/c22-18-8-7-17(19(23)14-18)15-26-11-10-21-25-24-20(27(21)13-12-26)9-6-16-4-2-1-3-5-16/h1-5,7-8,14H,6,9-13,15H2
• InChIKey: QQMVITQPWLTVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,4-difluorophenyl)methyl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(2,4-difluorophenyl)methyl]-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2,4-difluorobenzyl)-3-(2-phenylethyl)-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): 1.3445547
• LogD (pH = 7.4): 3.0738413
• Log P: 3.6099014
• 摩尔折射率: 103.5348 cm^3
• 极化性: 38.144356 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.69
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5