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

• ChemBase编号: 630400
• 分子式: C21H23ClN4
• 平均质量: 366.88712
• 单一同位素质量: 366.16112444
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1cc(Cl)ccc1)CC2
• Canonical SMILES: Clc1cccc(c1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C21H23ClN4/c22-19-8-4-7-18(15-19)16-25-12-11-21-24-23-20(26(21)14-13-25)10-9-17-5-2-1-3-6-17/h1-8,15H,9-14,16H2
• InChIKey: KOZGTXMSYOHTLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-chlorophenyl)methyl]-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(3-chlorophenyl)methyl]-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(3-chlorobenzyl)-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): 1.4936804
• LogD (pH = 7.4): 3.25524
• Log P: 3.9285421
• 摩尔折射率: 107.9068 cm^3
• 极化性: 40.685783 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: 3.52
• LOG S: -5.07
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5