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

• ChemBase编号: 492534
• 分子式: C17H11N3O3S
• 平均质量: 337.35254
• 单一同位素质量: 337.05211223
• SMILES: c1(cc(c2nc(c(c(c2)c2ccc(cc2)O)C#N)N)sc1)C(=O)O
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)O)c1scc(c1)C(=O)O
• InChI: InChI=1S/C17H11N3O3S/c18-7-13-12(9-1-3-11(21)4-2-9)6-14(20-16(13)19)15-5-10(8-24-15)17(22)23/h1-6,8,21H,(H2,19,20)(H,22,23)
• InChIKey: YUQYIYQAYKGOCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5566244
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2373685
• LogD (pH = 7.4): -0.19005376
• Log P: 3.0370562
• 摩尔折射率: 90.664 cm^3
• 极化性: 35.90816 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: 3.47
• LOG S: -4.31
• 极化表面积: 120.23 Å^2
• 可自由旋转的化学键: 3