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

• ChemBase编号: 851840
• 分子式: C19H18ClN5O
• 平均质量: 367.83212
• 单一同位素质量: 367.1199879
• SMILES: c12nc(c3n[nH]c(c3)C3CC3)[nH]c1CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H18ClN5O/c20-13-5-3-10(4-6-13)12-7-15-17(19(26)21-9-12)23-18(22-15)16-8-14(24-25-16)11-1-2-11/h3-6,8,11-12H,1-2,7,9H2,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: ICPNZRQAMIYHLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.14034
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0032003
• LogD (pH = 7.4): 2.9414616
• Log P: 3.00445
• 摩尔折射率: 110.6895 cm^3
• 极化性: 37.973534 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.34
• LOG S: -5.55
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 3