2-{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid

• ChemBase编号: 710215
• 分子式: C18H19N3O4S
• 平均质量: 373.42616
• 单一同位素质量: 373.1096271
• SMILES: c12c(C(c3sc(C#CC(O)(C)C)cc3)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: O=C1CC(c2ccc(s2)C#CC(O)(C)C)c2c(N1)n(CC(=O)O)nc2C
• InChI: InChI=1S/C18H19N3O4S/c1-10-16-12(13-5-4-11(26-13)6-7-18(2,3)25)8-14(22)19-17(16)21(20-10)9-15(23)24/h4-5,12,25H,8-9H2,1-3H3,(H,19,22)(H,23,24)
• InChIKey: QJVWYLOUKJYXPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• IUPAC传统名: {4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• 别名: {4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7710714
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2538582
• LogD (pH = 7.4): -1.7786173
• Log P: 1.3270067
• 摩尔折射率: 105.9181 cm^3
• 极化性: 36.17338 Å^3
• 极化表面积: 104.45 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: 5
• 质子供体: 3
• Log P: 0.65
• LOG S: -2.47
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 5