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

• ChemBase编号: 576473
• 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)NCc1cc(n[nH]1)c1ccccc1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1[nH]nc(c1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H23N5O2/c1-2-25-18-9-8-14(10-16(18)19(24-25)20(26)27)21-12-15-11-17(23-22-15)13-6-4-3-5-7-13/h3-7,11,14,21H,2,8-10,12H2,1H3,(H,22,23)(H,26,27)
• InChIKey: IKSOABXAIXDLKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0635955
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.46564794
• LogD (pH = 7.4): 0.45736802
• Log P: 0.4662875
• 摩尔折射率: 115.1512 cm^3
• 极化性: 40.26982 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.12
• LOG S: -3.67
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 6