4-[2-amino-3-cyano-6-(trimethyl-1H-pyrazol-4-yl)pyridin-4-yl]benzoic acid

• ChemBase编号: 782285
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(c(nn(c1C)C)C)c1nc(c(c(c1)c1ccc(C(=O)O)cc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)C(=O)O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H17N5O2/c1-10-17(11(2)24(3)23-10)16-8-14(15(9-20)18(21)22-16)12-4-6-13(7-5-12)19(25)26/h4-8H,1-3H3,(H2,21,22)(H,25,26)
• InChIKey: APADJOPQIJMTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-3-cyano-6-(trimethyl-1H-pyrazol-4-yl)pyridin-4-yl]benzoic acid
• IUPAC传统名: 4-[2-amino-3-cyano-6-(trimethylpyrazol-4-yl)pyridin-4-yl]benzoic acid
• 别名: 4-[2-amino-3-cyano-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyridin-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.044386
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.971433
• LogD (pH = 7.4): -0.680265
• Log P: 2.1647704
• 摩尔折射率: 110.4378 cm^3
• 极化性: 38.730743 Å^3
• 极化表面积: 117.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.47
• LOG S: -4.96
• 极化表面积: 117.82 Å^2
• 可自由旋转的化学键: 3