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

• ChemBase编号: 444314
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c12nc(c3n[nH]c(c3)C)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1n[nH]c(c1)C)(C)C
• InChI: InChI=1S/C13H17N5O/c1-7-4-8(18-17-7)11-15-9-5-13(2,3)6-14-12(19)10(9)16-11/h4H,5-6H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)
• InChIKey: YVIDRKJBWDACDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-(5-methyl-1H-pyrazol-3-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-(5-methyl-1H-pyrazol-3-yl)-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-(5-methyl-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: 7.572686
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2175136
• LogD (pH = 7.4): 1.0319786
• Log P: 1.2208328
• 摩尔折射率: 82.9944 cm^3
• 极化性: 27.321127 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.66
• LOG S: -2.87
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 1