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

• ChemBase编号: 325536
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c12c([nH]c(n1)CCn1nc(nc1C)C)CC(CNC2=O)(C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C15H22N6O/c1-9-17-10(2)21(20-9)6-5-12-18-11-7-15(3,4)8-16-14(22)13(11)19-12/h5-8H2,1-4H3,(H,16,22)(H,18,19)
• InChIKey: GHJXEQCJKRGNBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7811985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70807934
• LogD (pH = 7.4): 0.7158148
• Log P: 0.717481
• 摩尔折射率: 95.2093 cm^3
• 极化性: 31.073557 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.1
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3