N-[1-(2-methanesulfonylethyl)piperidin-4-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 673474
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC1CCN(CC1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C16H28N4O3S/c1-4-5-14-12-15(19(2)18-14)16(21)17-13-6-8-20(9-7-13)10-11-24(3,22)23/h12-13H,4-11H2,1-3H3,(H,17,21)
• InChIKey: MRCUVTWRUHKSKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methanesulfonylethyl)piperidin-4-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2-methanesulfonylethyl)piperidin-4-yl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-{1-[2-(methylsulfonyl)ethyl]-4-piperidinyl}-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.547594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7236683
• LogD (pH = 7.4): -0.6812278
• Log P: -0.6216033
• 摩尔折射率: 106.1519 cm^3
• 极化性: 36.93299 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.58
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7