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

• ChemBase编号: 760652
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(C(c3c(n4nccc4)c(cc(c3)C)C)CC(=O)N2)c(nn1CC(=O)O)C
• Canonical SMILES: O=C1Nc2n(CC(=O)O)nc(c2C(C1)c1cc(C)cc(c1n1cccn1)C)C
• InChI: InChI=1S/C20H21N5O3/c1-11-7-12(2)19(24-6-4-5-21-24)15(8-11)14-9-16(26)22-20-18(14)13(3)23-25(20)10-17(27)28/h4-8,14H,9-10H2,1-3H3,(H,22,26)(H,27,28)
• InChIKey: GUKACXAYTSVNGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-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-2-(pyrazol-1-yl)phenyl]-3-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-1-yl}acetic acid
• 别名: {4-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-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: 3.5214405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13531573
• LogD (pH = 7.4): -1.2133856
• Log P: 1.9072101
• 摩尔折射率: 116.1064 cm^3
• 极化性: 39.301434 Å^3
• 极化表面积: 102.04 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: 5
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.93
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 4