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

• ChemBase编号: 432037
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(c2nc(c(c(c2)c2c(OCC(=O)O)cccc2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccccc1OCC(=O)O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C19H17N5O3/c1-10-18(11(2)24-23-10)15-7-13(14(8-20)19(21)22-15)12-5-3-4-6-16(12)27-9-17(25)26/h3-7H,9H2,1-2H3,(H2,21,22)(H,23,24)(H,25,26)
• InChIKey: XPBIMALCWUDDQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3530128
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.4004354
• LogD (pH = 7.4): -1.4547247
• Log P: 1.4120235
• 摩尔折射率: 100.5134 cm^3
• 极化性: 39.510036 Å^3
• 极化表面积: 137.91 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: 3
• Log P: 2.72
• LOG S: -4.04
• 极化表面积: 137.91 Å^2
• 可自由旋转的化学键: 5