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

• ChemBase编号: 371320
• 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(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H21N5O2/c1-27-16-8-3-2-5-12(16)11-9-15-18(20(26)21-10-11)23-19(22-15)17-13-6-4-7-14(13)24-25-17/h2-3,5,8,11H,4,6-7,9-10H2,1H3,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: BVKDYFXGDONIGM-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-(2-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-(2-methoxyphenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(2-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: 8.093172
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3898604
• LogD (pH = 7.4): 2.3216803
• Log P: 2.3911827
• 摩尔折射率: 112.9175 cm^3
• 极化性: 38.54271 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: 1.98
• LOG S: -3.54
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 3