N-[(5-{3-cyclobutyl-6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}furan-2-yl)methyl]-N-methylmethanesulfonamide

• ChemBase编号: 581675
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: c12c(n[nH]c2C2CCC2)NC(=O)CC1c1oc(CN(S(=O)(=O)C)C)cc1
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1ccc(o1)CN(S(=O)(=O)C)C)C1CCC1
• InChI: InChI=1S/C17H22N4O4S/c1-21(26(2,23)24)9-11-6-7-13(25-11)12-8-14(22)18-17-15(12)16(19-20-17)10-4-3-5-10/h6-7,10,12H,3-5,8-9H2,1-2H3,(H2,18,19,20,22)
• InChIKey: WTTCWQQKXRBVGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{3-cyclobutyl-6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[(5-{3-cyclobutyl-6-oxo-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}furan-2-yl)methyl]-N-methylmethanesulfonamide
• 别名: N-{[5-(3-cyclobutyl-6-oxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-4-yl)-2-furyl]methyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.501948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46957728
• LogD (pH = 7.4): 0.4695737
• Log P: 0.4696067
• 摩尔折射率: 98.5348 cm^3
• 极化性: 37.085426 Å^3
• 极化表面积: 108.3 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: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.74
• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 4