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

• ChemBase编号: 513758
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12nc(c3n[nH]c4c3CCC4)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H21N5O2/c1-27-13-5-2-4-11(8-13)12-9-16-18(20(26)21-10-12)23-19(22-16)17-14-6-3-7-15(14)24-25-17/h2,4-5,8,12H,3,6-7,9-10H2,1H3,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: IGNBMDVRXGUYHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.093788
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.389861
• LogD (pH = 7.4): 2.3217692
• Log P: 2.3911827
• 摩尔折射率: 112.9175 cm^3
• 极化性: 38.54256 Å^3
• 极化表面积: 95.69 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: 3
• Log P: 2.38
• LOG S: -5.14
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 3