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

• ChemBase编号: 457726
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: c1(C(=O)NC2CCN(CCS(=O)(=O)C)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC1CCN(CC1)CCS(=O)(=O)C)C
• InChI: InChI=1S/C16H28N4O3S/c1-4-7-20-12-15(13(2)18-20)16(21)17-14-5-8-19(9-6-14)10-11-24(3,22)23/h12,14H,4-11H2,1-3H3,(H,17,21)
• InChIKey: GEIIKVXGRSMEHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.602186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8572738
• LogD (pH = 7.4): -0.86007494
• Log P: -0.8073786
• 摩尔折射率: 106.3191 cm^3
• 极化性: 36.93181 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: 0.0
• LOG S: -3.11
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7