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

• ChemBase编号: 357142
• 分子式: C12H15N7O2
• 平均质量: 289.2932
• 单一同位素质量: 289.12872276
• SMILES: c12c(NC(=O)CC2c2ncnn2CC)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ncnn1CC
• InChI: InChI=1S/C12H15N7O2/c1-3-19-11(14-5-15-19)6-4-7(20)16-10-8(6)9(17-18-10)12(21)13-2/h5-6H,3-4H2,1-2H3,(H,13,21)(H2,16,17,18,20)
• InChIKey: NTVCCBKVFYUKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-(2-ethyl-1,2,4-triazol-3-yl)-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-(1-ethyl-1H-1,2,4-triazol-5-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: 7.7247996
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.99177355
• LogD (pH = 7.4): -1.1525052
• Log P: -0.98919034
• 摩尔折射率: 87.6507 cm^3
• 极化性: 27.091621 Å^3
• 极化表面积: 117.59 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: 5
• 质子供体: 3
• Log P: -1.28
• LOG S: -1.52
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 3