4-[6-amino-5-cyano-4-(3-hydroxyphenyl)pyridin-2-yl]benzoic acid

• ChemBase编号: 817487
• 分子式: C19H13N3O3
• 平均质量: 331.32482
• 单一同位素质量: 331.09569129
• SMILES: c1(c(cc(nc1N)c1ccc(C(=O)O)cc1)c1cc(O)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H13N3O3/c20-10-16-15(13-2-1-3-14(23)8-13)9-17(22-18(16)21)11-4-6-12(7-5-11)19(24)25/h1-9,23H,(H2,21,22)(H,24,25)
• InChIKey: HTSRIGGATUKMGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-amino-5-cyano-4-(3-hydroxyphenyl)pyridin-2-yl]benzoic acid
• IUPAC传统名: 4-[6-amino-5-cyano-4-(3-hydroxyphenyl)pyridin-2-yl]benzoic acid
• 别名: 4-[6-amino-5-cyano-4-(3-hydroxyphenyl)pyridin-2-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9813159
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.8351634
• LogD (pH = 7.4): 0.21009977
• Log P: 3.1538792
• 摩尔折射率: 93.7741 cm^3
• 极化性: 37.245724 Å^3
• 极化表面积: 120.23 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: 3
• Log P: 3.65
• LOG S: -4.42
• 极化表面积: 120.23 Å^2
• 可自由旋转的化学键: 3