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

• ChemBase编号: 679292
• 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)c1c(OC)cccc1)C#N)N)C)CC(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccccc1OC)c1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C20H19N5O3/c1-11-19(12(2)25(24-11)10-18(26)27)16-8-14(15(9-21)20(22)23-16)13-6-4-5-7-17(13)28-3/h4-8H,10H2,1-3H3,(H2,22,23)(H,26,27)
• InChIKey: NZTGGGHEKMLBIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5896075
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.10139115
• LogD (pH = 7.4): -1.2514416
• Log P: 1.7677658
• 摩尔折射率: 115.7294 cm^3
• 极化性: 41.35177 Å^3
• 极化表面积: 127.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.38
• 极化表面积: 127.05 Å^2
• 可自由旋转的化学键: 5