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

• ChemBase编号: 751006
• 分子式: C19H21ClN6O
• 平均质量: 384.86264
• 单一同位素质量: 384.146537
• SMILES: c12c([nH]c(n1)CCn1nc(nc1C)C)CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)CCn1nc(nc1C)C
• InChI: InChI=1S/C19H21ClN6O/c1-11-22-12(2)26(25-11)8-7-17-23-16-9-14(10-21-19(27)18(16)24-17)13-3-5-15(20)6-4-13/h3-6,14H,7-10H2,1-2H3,(H,21,27)(H,23,24)
• InChIKey: SLHUPANRSSZGQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.327549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9696845
• LogD (pH = 7.4): 2.0037649
• Log P: 2.0046632
• 摩尔折射率: 115.711 cm^3
• 极化性: 38.77779 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.05
• LOG S: -3.75
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4