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

• ChemBase编号: 393954
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c12nc(c3cn(nc3)c3c(C)cccc3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C17H17N5O/c1-11-5-2-3-7-14(11)22-10-12(9-19-22)16-20-13-6-4-8-18-17(23)15(13)21-16/h2-3,5,7,9-10H,4,6,8H2,1H3,(H,18,23)(H,20,21)
• InChIKey: FMAAETBMBLEVEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[1-(2-methylphenyl)pyrazol-4-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[1-(2-methylphenyl)-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: 8.3397045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1865354
• LogD (pH = 7.4): 2.1463368
• Log P: 2.1875036
• 摩尔折射率: 99.0625 cm^3
• 极化性: 33.89311 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: 2.68
• LOG S: -3.73
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2