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

• ChemBase编号: 527503
• 分子式: C16H13ClN6O3
• 平均质量: 372.76582
• 单一同位素质量: 372.07376599
• SMILES: c12c(NC(=O)CC2c2nc(no2)c2ccc(cc2)Cl)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H13ClN6O3/c1-18-15(25)12-11-9(6-10(24)19-14(11)22-21-12)16-20-13(23-26-16)7-2-4-8(17)5-3-7/h2-5,9H,6H2,1H3,(H,18,25)(H2,19,21,22,24)
• InChIKey: QVZILGLZKOCLLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-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: 7.7176356
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6120546
• LogD (pH = 7.4): 1.4498162
• Log P: 1.6146047
• 摩尔折射率: 105.6566 cm^3
• 极化性: 34.815907 Å^3
• 极化表面积: 125.8 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: 6
• 质子供体: 3
• Log P: 0.75
• LOG S: -2.56
• 极化表面积: 125.8 Å^2
• 可自由旋转的化学键: 3