N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 541246
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)NCC1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: O=C(c1nn(c(c1)c1ccccc1)C)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-21-17(15-8-4-3-5-9-15)11-16(20-21)18(23)19-12-14-7-6-10-22(13-14)26(2,24)25/h3-5,8-9,11,14H,6-7,10,12-13H2,1-2H3,(H,19,23)
• InChIKey: MMKKEJZZEIDHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-5-phenylpyrazole-3-carboxamide
• 别名: 1-methyl-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-5-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.258148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6793945
• LogD (pH = 7.4): 0.67939574
• Log P: 0.6793958
• 摩尔折射率: 111.6207 cm^3
• 极化性: 40.158264 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.67
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4