3-[6-amino-5-cyano-4-(2-methoxy-3,5-dimethylphenyl)pyridin-2-yl]-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 642687
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(cc(n[nH]1)c1nc(c(c(c2c(c(cc(c2)C)C)OC)c1)C#N)N)C(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(C)cc(c1OC)C)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C19H17N5O3/c1-9-4-10(2)17(27-3)12(5-9)11-6-14(22-18(21)13(11)8-20)15-7-16(19(25)26)24-23-15/h4-7H,1-3H3,(H2,21,22)(H,23,24)(H,25,26)
• InChIKey: RYNKIUKSVUNIOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-amino-5-cyano-4-(2-methoxy-3,5-dimethylphenyl)pyridin-2-yl]-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-[6-amino-5-cyano-4-(2-methoxy-3,5-dimethylphenyl)pyridin-2-yl]-2H-pyrazole-3-carboxylic acid
• 别名: 3-[6-amino-5-cyano-4-(2-methoxy-3,5-dimethylphenyl)pyridin-2-yl]-1H-pyrazole-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4828167
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.1855794
• LogD (pH = 7.4): -0.18557788
• Log P: 3.194292
• 摩尔折射率: 101.5317 cm^3
• 极化性: 39.503464 Å^3
• 极化表面积: 137.91 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: 3.12
• LOG S: -4.78
• 极化表面积: 137.91 Å^2
• 可自由旋转的化学键: 4