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

• ChemBase编号: 609399
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c12nc([nH]c1CCCNC2=O)c1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C17H17N5O/c1-11-18-9-10-22(11)13-6-4-12(5-7-13)16-20-14-3-2-8-19-17(23)15(14)21-16/h4-7,9-10H,2-3,8H2,1H3,(H,19,23)(H,20,21)
• InChIKey: CZRSQVICKHSNHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.028019
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.52082497
• LogD (pH = 7.4): 1.3339753
• Log P: 1.4744928
• 摩尔折射率: 108.0487 cm^3
• 极化性: 33.888504 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: 1.88
• LOG S: -3.99
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2