N-[1-(4-methanesulfonylphenyl)propyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 373307
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C18H24N4O3S/c1-4-15(12-5-7-13(8-6-12)26(3,24)25)19-18(23)17-14-11-22(2)10-9-16(14)20-21-17/h5-8,15H,4,9-11H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: VGYLQNOLURBDJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)propyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)propyl]-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-methyl-N-{1-[4-(methylsulfonyl)phenyl]propyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.992003
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.73354805
• LogD (pH = 7.4): 0.7153562
• Log P: 0.8208055
• 摩尔折射率: 102.7477 cm^3
• 极化性: 39.178314 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.85
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5