N-methyl-4-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 539166
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c12c(NC(=O)CC2c2sc(nc2)c2c(C)cccc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C18H17N5O2S/c1-9-5-3-4-6-10(9)18-20-8-12(26-18)11-7-13(24)21-16-14(11)15(22-23-16)17(25)19-2/h3-6,8,11H,7H2,1-2H3,(H,19,25)(H2,21,22,23,24)
• InChIKey: DOTBZMSHJPGUIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-4-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: N-methyl-4-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.743291
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.117824
• LogD (pH = 7.4): 1.962839
• Log P: 2.1205075
• 摩尔折射率: 110.5856 cm^3
• 极化性: 37.25627 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 1.46
• LOG S: -3.12
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3