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

• ChemBase编号: 522682
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c12nc(c3n(ccn3)C(C)C)[nH]c1CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1nccn1C(C)C
• InChI: InChI=1S/C19H20ClN5O/c1-11(2)25-8-7-21-18(25)17-23-15-9-13(10-22-19(26)16(15)24-17)12-3-5-14(20)6-4-12/h3-8,11,13H,9-10H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: AEUKSWSETQNXMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.059876
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.875463
• LogD (pH = 7.4): 2.8719487
• Log P: 2.947219
• 摩尔折射率: 122.0153 cm^3
• 极化性: 38.034 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 3.15
• LOG S: -4.58
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3