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

• ChemBase编号: 548791
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c([nH]c(n1)CCn1nc(cc1C)C)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)CCn1nc(cc1C)C
• InChI: InChI=1S/C21H25N5O2/c1-13-10-14(2)26(25-13)9-8-19-23-17-11-15(12-22-21(27)20(17)24-19)16-6-4-5-7-18(16)28-3/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: XOIBIVQFTKMBRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.331919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6610564
• LogD (pH = 7.4): 1.6971134
• Log P: 1.6980428
• 摩尔折射率: 118.8714 cm^3
• 极化性: 40.274845 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -3.13
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5