1-[3-methyl-4-(pyridine-3-amido)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid

• ChemBase编号: 409209
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(nn(c2c1CCC2)c1cc(c(NC(=O)c2cnccc2)cc1)C)C(=O)O
• Canonical SMILES: Cc1cc(ccc1NC(=O)c1cccnc1)n1nc(c2c1CCC2)C(=O)O
• InChI: InChI=1S/C20H18N4O3/c1-12-10-14(24-17-6-2-5-15(17)18(23-24)20(26)27)7-8-16(12)22-19(25)13-4-3-9-21-11-13/h3-4,7-11H,2,5-6H2,1H3,(H,22,25)(H,26,27)
• InChIKey: YZNLQAREDAHJRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-methyl-4-(pyridine-3-amido)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• IUPAC传统名: 1-[3-methyl-4-(pyridine-3-amido)phenyl]-4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• 别名: 1-{3-methyl-4-[(pyridin-3-ylcarbonyl)amino]phenyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 2.9899259
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9836235
• LogD (pH = 7.4): -0.18306544
• Log P: 2.570164
• 摩尔折射率: 102.6344 cm^3
• 极化性: 37.866566 Å^3
• 极化表面积: 97.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.14
• 极化表面积: 97.11 Å^2