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

• ChemBase编号: 629532
• 分子式: C20H15N3O4S
• 平均质量: 393.4158
• 单一同位素质量: 393.07832698
• SMILES: c1(c(nc(cc1c1ccc(S(=O)(=O)C)cc1)c1cc(C(=O)O)ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)S(=O)(=O)C)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H15N3O4S/c1-28(26,27)15-7-5-12(6-8-15)16-10-18(23-19(22)17(16)11-21)13-3-2-4-14(9-13)20(24)25/h2-10H,1H3,(H2,22,23)(H,24,25)
• InChIKey: JUPJXJIWIHXNAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9871926
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0033175
• LogD (pH = 7.4): -0.6280444
• Log P: 2.3194711
• 摩尔折射率: 105.7968 cm^3
• 极化性: 42.601665 Å^3
• 极化表面积: 134.14 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: 2
• Log P: 2.66
• LOG S: -4.61
• 极化表面积: 134.14 Å^2
• 可自由旋转的化学键: 4