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

• ChemBase编号: 621848
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c12c(NC(=O)CC2c2c(nn(c2)CC=C)C)[nH]nc1C(=O)NC
• Canonical SMILES: C=CCn1nc(c(c1)C1CC(=O)Nc2c1c(n[nH]2)C(=O)NC)C
• InChI: InChI=1S/C15H18N6O2/c1-4-5-21-7-10(8(2)20-21)9-6-11(22)17-14-12(9)13(18-19-14)15(23)16-3/h4,7,9H,1,5-6H2,2-3H3,(H,16,23)(H2,17,18,19,22)
• InChIKey: GOHQQNYVSAJIDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-4-[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-(1-allyl-3-methyl-1H-pyrazol-4-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: 7.7500215
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.07853199
• LogD (pH = 7.4): -0.07409249
• Log P: 0.08156366
• 摩尔折射率: 98.0309 cm^3
• 极化性: 31.322186 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: -0.3
• LOG S: -2.54
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 4