N-[1-(4-methanesulfonylphenyl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 546257
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(C(=O)NC(c2ccc(S(=O)(=O)C)cc2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC(c1ccc(cc1)S(=O)(=O)C)C)C
• InChI: InChI=1S/C17H23N3O3S/c1-5-10-20-11-16(13(3)19-20)17(21)18-12(2)14-6-8-15(9-7-14)24(4,22)23/h6-9,11-12H,5,10H2,1-4H3,(H,18,21)
• InChIKey: ZXWQIHCPALJBFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)ethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)ethyl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-N-{1-[4-(methylsulfonyl)phenyl]ethyl}-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.515223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.467344
• LogD (pH = 7.4): 1.4674774
• Log P: 1.4674795
• 摩尔折射率: 105.8356 cm^3
• 极化性: 36.454453 Å^3
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.0
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 6