2-[4-(3,5-dimethyl-1-benzofuran-2-yl)-3-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

• ChemBase编号: 739347
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c12c(C(c3c(c4c(o3)ccc(c4)C)C)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: O=C1Nc2n(CC(=O)O)nc(c2C(C1)c1oc2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C19H19N3O4/c1-9-4-5-14-12(6-9)10(2)18(26-14)13-7-15(23)20-19-17(13)11(3)21-22(19)8-16(24)25/h4-6,13H,7-8H2,1-3H3,(H,20,23)(H,24,25)
• InChIKey: ODYRISJGACRMRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,5-dimethyl-1-benzofuran-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-(3,5-dimethyl-1-benzofuran-2-yl)-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid
• 别名: [4-(3,5-dimethyl-1-benzofuran-2-yl)-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: 4.0600095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.621961
• LogD (pH = 7.4): -1.0426352
• Log P: 1.9489856
• 摩尔折射率: 106.5403 cm^3
• 极化性: 36.596786 Å^3
• 极化表面积: 97.36 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: 2
• Log P: 2.76
• LOG S: -4.13
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 3