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

• ChemBase编号: 817160
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c12c(NC(=O)CC2CCn2nc(cc2C)C)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CCn1nc(cc1C)C)CC(=O)N2
• InChI: InChI=1S/C15H20N6O2/c1-8-6-9(2)21(20-8)5-4-10-7-11(22)17-14-12(10)13(18-19-14)15(23)16-3/h6,10H,4-5,7H2,1-3H3,(H,16,23)(H2,17,18,19,22)
• InChIKey: MIFKJJFAXKPCBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-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: 7.7925053
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.08941871
• LogD (pH = 7.4): -0.22765318
• Log P: -0.08421588
• 摩尔折射率: 98.2493 cm^3
• 极化性: 31.42289 Å^3
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.35
• LOG S: -2.52
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 4