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

• ChemBase编号: 576642
• 分子式: C19H19ClN4
• 平均质量: 338.83396
• 单一同位素质量: 338.12982431
• SMILES: n12c(nnc1CCN(Cc1c(Cl)cccc1)CC2)c1ccccc1
• Canonical SMILES: Clc1ccccc1CN1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C19H19ClN4/c20-17-9-5-4-8-16(17)14-23-11-10-18-21-22-19(24(18)13-12-23)15-6-2-1-3-7-15/h1-9H,10-14H2
• InChIKey: LWMRDBMBHAESEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-chlorophenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(2-chlorophenyl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2-chlorobenzyl)-3-phenyl-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): 1.1579106
• LogD (pH = 7.4): 2.9122648
• Log P: 3.5513391
• 摩尔折射率: 109.2448 cm^3
• 极化性: 37.839436 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.67
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3