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

• ChemBase编号: 324669
• 分子式: C16H15ClN6O2
• 平均质量: 358.7823
• 单一同位素质量: 358.09450143
• SMILES: c12c(NC(=O)CC2c2nn(c3c2c(Cl)ccc3)C)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H15ClN6O2/c1-18-16(25)14-11-7(6-10(24)19-15(11)21-20-14)13-12-8(17)4-3-5-9(12)23(2)22-13/h3-5,7H,6H2,1-2H3,(H,18,25)(H2,19,20,21,24)
• InChIKey: WFWXTVYUTYQMFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-1-methyl-1H-indazol-3-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-(4-chloro-1-methylindazol-3-yl)-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-(4-chloro-1-methyl-1H-indazol-3-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: 7.7364373
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.96929395
• LogD (pH = 7.4): 0.8120087
• Log P: 0.97174937
• 摩尔折射率: 105.0113 cm^3
• 极化性: 35.414738 Å^3
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.96
• LOG S: -2.64
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 2