methyl 4-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate

• ChemBase编号: 471349
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(NC(=O)CC2c2c(n3nccc3)c(cc(c2)C)C)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C(CC(=O)N2)c1cc(C)cc(c1n1cccn1)C
• InChI: InChI=1S/C19H19N5O3/c1-10-7-11(2)17(24-6-4-5-20-24)13(8-10)12-9-14(25)21-18-15(12)16(22-23-18)19(26)27-3/h4-8,12H,9H2,1-3H3,(H2,21,22,23,25)
• InChIKey: LSISMIGKRUYANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• IUPAC传统名: methyl 4-[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• 别名: methyl 4-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.987542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6314723
• LogD (pH = 7.4): 2.5357883
• Log P: 2.6329055
• 摩尔折射率: 101.8676 cm^3
• 极化性: 37.780296 Å^3
• 极化表面积: 101.9 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: 3.04
• LOG S: -3.57
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 4