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

• ChemBase编号: 395111
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(c2c(c(nc(c2)c2ccc(OCC(=O)O)cc2)N)C#N)c(n(nc1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1C)C)c1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C19H17N5O3/c1-11-16(9-22-24(11)2)14-7-17(23-19(21)15(14)8-20)12-3-5-13(6-4-12)27-10-18(25)26/h3-7,9H,10H2,1-2H3,(H2,21,23)(H,25,26)
• InChIKey: WXGKRBGBXZVCAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6271882
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.08806929
• LogD (pH = 7.4): -1.3453542
• Log P: 1.7403718
• 摩尔折射率: 111.1379 cm^3
• 极化性: 39.501614 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: 2.26
• LOG S: -3.65
• 极化表面积: 127.05 Å^2
• 可自由旋转的化学键: 5