N-(2-phenylphenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide

• ChemBase编号: 516843
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: C(=O)(N1Cc2n(cnc2)CCC1)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C20H20N4O/c25-20(23-11-6-12-24-15-21-13-17(24)14-23)22-19-10-5-4-9-18(19)16-7-2-1-3-8-16/h1-5,7-10,13,15H,6,11-12,14H2,(H,22,25)
• InChIKey: ZVALOKCWZOTODD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylphenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• IUPAC传统名: N-(2-phenylphenyl)-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carboxamide
• 别名: N-biphenyl-2-yl-6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepine-8(9H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.748681
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1350725
• LogD (pH = 7.4): 2.577656
• Log P: 2.6101031
• 摩尔折射率: 99.7653 cm^3
• 极化性: 38.51665 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.51
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2