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

• ChemBase编号: 497322
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n1(nc(c(c1C)c1nc(c(c(c1)c1ccc(cc1)O)C#N)N)C)CC(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)O)c1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C19H17N5O3/c1-10-18(11(2)24(23-10)9-17(26)27)16-7-14(15(8-20)19(21)22-16)12-3-5-13(25)6-4-12/h3-7,25H,9H2,1-2H3,(H2,21,22)(H,26,27)
• InChIKey: RZFVQOFJGVHMHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6400316
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.012509659
• LogD (pH = 7.4): -1.396285
• Log P: 1.6237003
• 摩尔折射率: 111.2471 cm^3
• 极化性: 39.430904 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: 2.56
• LOG S: -3.33
• 极化表面积: 138.05 Å^2
• 可自由旋转的化学键: 4