2-{4-[6-amino-5-cyano-4-(4-hydroxy-3-methylphenyl)pyridin-2-yl]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid

• ChemBase编号: 569317
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: n1(nc(c(c1C)c1nc(c(c(c1)c1cc(c(cc1)O)C)C#N)N)C)CC(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)C)O)c1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C20H19N5O3/c1-10-6-13(4-5-17(10)26)14-7-16(23-20(22)15(14)8-21)19-11(2)24-25(12(19)3)9-18(27)28/h4-7,26H,9H2,1-3H3,(H2,22,23)(H,27,28)
• InChIKey: QEOXYJDOJQKJHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-amino-5-cyano-4-(4-hydroxy-3-methylphenyl)pyridin-2-yl]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid
• IUPAC传统名: {4-[6-amino-5-cyano-4-(4-hydroxy-3-methylphenyl)pyridin-2-yl]-3,5-dimethylpyrazol-1-yl}acetic acid
• 别名: {4-[6-amino-5-cyano-4-(4-hydroxy-3-methylphenyl)pyridin-2-yl]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6541057
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.54382205
• LogD (pH = 7.4): -0.8679576
• Log P: 2.1420107
• 摩尔折射率: 116.2883 cm^3
• 极化性: 41.196274 Å^3
• 极化表面积: 138.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.02
• LOG S: -3.82
• 极化表面积: 138.05 Å^2
• 可自由旋转的化学键: 4