3-[7-(4-chlorophenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 488398
• 分子式: C15H13ClN6O2
• 平均质量: 344.75572
• 单一同位素质量: 344.07885137
• SMILES: c12nc(c3[nH]c(=O)[nH]n3)[nH]c1CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C15H13ClN6O2/c16-9-3-1-7(2-4-9)8-5-10-11(14(23)17-6-8)19-12(18-10)13-20-15(24)22-21-13/h1-4,8H,5-6H2,(H,17,23)(H,18,19)(H2,20,21,22,24)
• InChIKey: AJXDWQAKYFGIPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(4-chlorophenyl)-4-oxo-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[7-(4-chlorophenyl)-4-oxo-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-2-yl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 7-(4-chlorophenyl)-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.0404563
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.3540245
• LogD (pH = 7.4): 0.93809086
• Log P: 1.3649299
• 摩尔折射率: 87.1847 cm^3
• 极化性: 32.318016 Å^3
• 极化表面积: 111.27 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: 4
• 质子供体: 4
• Log P: 1.55
• LOG S: -3.04
• 极化表面积: 119.32 Å^2
• 可自由旋转的化学键: 2