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

• ChemBase编号: 487526
• 分子式: C15H17ClN4O
• 平均质量: 304.77468
• 单一同位素质量: 304.10908886
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C15H17ClN4O/c1-11-4-2-5-13(16)14(11)18-15(21)19-6-3-7-20-10-17-8-12(20)9-19/h2,4-5,8,10H,3,6-7,9H2,1H3,(H,18,21)
• InChIKey: YWNWFRAGFJBMNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.126672
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6053132
• LogD (pH = 7.4): 2.047891
• Log P: 2.080344
• 摩尔折射率: 84.4751 cm^3
• 极化性: 31.21014 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 1

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.63
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 1