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

• ChemBase编号: 729246
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c12c(NC(=O)CC2c2n[nH]c(c2)C(C)(C)C)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H20N6O2/c1-15(2,3)9-6-8(18-19-9)7-5-10(22)17-13-11(7)12(20-21-13)14(23)16-4/h6-7H,5H2,1-4H3,(H,16,23)(H,18,19)(H2,17,20,21,22)
• InChIKey: HNJHHFHKRWULAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-(5-tert-butyl-1H-pyrazol-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: 7.736643
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.68760854
• LogD (pH = 7.4): 0.5305286
• Log P: 0.69020814
• 摩尔折射率: 87.2062 cm^3
• 极化性: 31.571928 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: 0.28
• LOG S: -3.06
• 极化表面积: 115.56 Å^2
• 可自由旋转的化学键: 3