1-ethyl-5-({[2-(1H-pyrazol-1-yl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 541736
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(n2nccc2)cccc1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1n1cccn1)C(=O)O
• InChI: InChI=1S/C20H23N5O2/c1-2-24-18-9-8-15(12-16(18)19(23-24)20(26)27)21-13-14-6-3-4-7-17(14)25-11-5-10-22-25/h3-7,10-11,15,21H,2,8-9,12-13H2,1H3,(H,26,27)
• InChIKey: JWHFQXQFZKNLNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-({[2-(1H-pyrazol-1-yl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-({[2-(pyrazol-1-yl)phenyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-{[2-(1H-pyrazol-1-yl)benzyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

Provided by Chembridge

• LOG S: -3.58
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 2.01

JChem

• 摩尔折射率: 115.1838 cm^3
• 极化性: 39.593925 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.0606484
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29416758
• LogD (pH = 7.4): 0.29412174
• Log P: 0.29503083