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

• ChemBase编号: 613701
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c12c(NC(=O)CC2/C(=C/c2ccccc2)/C)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C17H18N4O2/c1-10(8-11-6-4-3-5-7-11)12-9-13(22)19-16-14(12)15(20-21-16)17(23)18-2/h3-8,12H,9H2,1-2H3,(H,18,23)(H2,19,20,21,22)/b10-8+
• InChIKey: AYAGFJUVNMBSDV-CSKARUKUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7539783
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6420056
• LogD (pH = 7.4): 1.4898858
• Log P: 1.6443605
• 摩尔折射率: 89.9739 cm^3
• 极化性: 32.771107 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 1.59
• LOG S: -2.82
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3