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

• ChemBase编号: 833936
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c([nH]c(n1)Cn1nc(cc1C)C)CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H23N5O2/c1-12-8-13(2)25(24-12)11-18-22-16-9-14(10-21-20(26)19(16)23-18)15-6-4-5-7-17(15)27-3/h4-8,14H,9-11H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: OLRRJYSFKAMFSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.796859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4485179
• LogD (pH = 7.4): 1.4593465
• Log P: 1.46103
• 摩尔折射率: 114.172 cm^3
• 极化性: 38.51347 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.95
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4