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

• ChemBase编号: 628370
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c12nc(c3c(nn(c3)C)C)[nH]c1CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1cn(nc1C)C
• InChI: InChI=1S/C18H18ClN5O/c1-10-14(9-24(2)23-10)17-21-15-7-12(8-20-18(25)16(15)22-17)11-3-5-13(19)6-4-11/h3-6,9,12H,7-8H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: XHSGDECIWZZXGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.853397
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2482057
• LogD (pH = 7.4): 2.2371347
• Log P: 2.2503152
• 摩尔折射率: 118.5259 cm^3
• 极化性: 36.77657 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -5.25
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2