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

• ChemBase编号: 634939
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c12c(NC(=O)CC2c2oc(cc2)SC2CCCCC2)[nH]nc1C(=O)N
• Canonical SMILES: O=C1Nc2[nH]nc(c2C(C1)c1ccc(o1)SC1CCCCC1)C(=O)N
• InChI: InChI=1S/C17H20N4O3S/c18-16(23)15-14-10(8-12(22)19-17(14)21-20-15)11-6-7-13(24-11)25-9-4-2-1-3-5-9/h6-7,9-10H,1-5,8H2,(H2,18,23)(H2,19,20,21,22)
• InChIKey: KSJKONSQUSBAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(cyclohexylsulfanyl)furan-2-yl]-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-[5-(cyclohexylsulfanyl)furan-2-yl]-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-[5-(cyclohexylthio)-2-furyl]-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.75864
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8565933
• LogD (pH = 7.4): 1.7058245
• Log P: 1.8589232
• 摩尔折射率: 96.0693 cm^3
• 极化性: 35.887383 Å^3
• 极化表面积: 114.01 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: 2.35
• LOG S: -4.27
• 极化表面积: 114.01 Å^2
• 可自由旋转的化学键: 4