4-[3-methyl-6-oxo-1-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 649885
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c12c(C(c3c(n[nH]c3)C(=O)O)CC(=O)N2)c(nn1C(CC)CC)C
• Canonical SMILES: CCC(n1nc(c2c1NC(=O)CC2c1c[nH]nc1C(=O)O)C)CC
• InChI: InChI=1S/C16H21N5O3/c1-4-9(5-2)21-15-13(8(3)20-21)10(6-12(22)18-15)11-7-17-19-14(11)16(23)24/h7,9-10H,4-6H2,1-3H3,(H,17,19)(H,18,22)(H,23,24)
• InChIKey: VSGLXLKJYXMJGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-methyl-6-oxo-1-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-[3-methyl-6-oxo-1-(pentan-3-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylic acid
• 别名: 4-[1-(1-ethylpropyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2327774
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5759465
• LogD (pH = 7.4): -1.7024103
• Log P: 1.4018449
• 摩尔折射率: 100.3647 cm^3
• 极化性: 32.843525 Å^3
• 极化表面积: 112.9 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: 0.61
• LOG S: -2.13
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 5