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

• ChemBase编号: 474371
• 分子式: C18H15ClN4O3
• 平均质量: 370.7897
• 单一同位素质量: 370.08326804
• SMILES: c12c(NC(=O)CC2c2oc(cc2)c2cc(Cl)ccc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H15ClN4O3/c1-20-18(25)16-15-11(8-14(24)21-17(15)23-22-16)13-6-5-12(26-13)9-3-2-4-10(19)7-9/h2-7,11H,8H2,1H3,(H,20,25)(H2,21,22,23,24)
• InChIKey: RGEBITAWJXRHJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-[5-(3-chlorophenyl)furan-2-yl]-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-[5-(3-chlorophenyl)-2-furyl]-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: 7.732898
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.942176
• LogD (pH = 7.4): 1.7838271
• Log P: 1.9446477
• 摩尔折射率: 97.6597 cm^3
• 极化性: 37.123535 Å^3
• 极化表面积: 100.02 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: 3
• Log P: 2.8
• LOG S: -4.35
• 极化表面积: 100.02 Å^2
• 可自由旋转的化学键: 3