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

• ChemBase编号: 343120
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: n12c(nnc1CCN(CC(c1ccccc1)C)CC2)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C21H24N4/c1-17(18-8-4-2-5-9-18)16-24-13-12-20-22-23-21(25(20)15-14-24)19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3
• InChIKey: BPRWQXIAGUKSJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-7-(2-phenylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 3-phenyl-7-(2-phenylpropyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-phenyl-7-(2-phenylpropyl)-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): 0.2890866
• LogD (pH = 7.4): 1.7425516
• Log P: 3.6009285
• 摩尔折射率: 113.6666 cm^3
• 极化性: 39.627945 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.14
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4