N-(2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

• ChemBase编号: 394448
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CNS(=O)(=O)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1C)CNS(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-13-5-3-4-6-15(13)16-11-19-21-18(16)14-7-9-22(10-8-14)17(23)12-20-26(2,24)25/h3-6,11,14,20H,7-10,12H2,1-2H3,(H,19,21)
• InChIKey: HKRRJMMIGVFCJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• IUPAC传统名: N-(2-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide
• 别名: N-(2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.971673
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38480756
• LogD (pH = 7.4): 0.3838558
• Log P: 0.3848867
• 摩尔折射率: 101.2687 cm^3
• 极化性: 40.37115 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 1.76
• LOG S: -3.45
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4