4-(3-cyclohexyl-1H-pyrazol-4-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 751456
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c12c(NC(=O)CC2c2c(n[nH]c2)C2CCCCC2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H22N6O2/c1-18-17(25)15-13-10(7-12(24)20-16(13)23-22-15)11-8-19-21-14(11)9-5-3-2-4-6-9/h8-10H,2-7H2,1H3,(H,18,25)(H,19,21)(H2,20,22,23,24)
• InChIKey: UTSJCIHPSQPJIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7500196
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.3371812
• LogD (pH = 7.4): 1.184484
• Log P: 1.34014
• 摩尔折射率: 94.8544 cm^3
• 极化性: 34.51722 Å^3
• 极化表面积: 115.56 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: 4
• 质子供体: 4
• Log P: 1.03
• LOG S: -2.57
• 极化表面积: 115.56 Å^2
• 可自由旋转的化学键: 3