3-cyclohexyl-N-[2-(methylsulfamoyl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 425398
• 分子式: C13H22N4O3S
• 平均质量: 314.40378
• 单一同位素质量: 314.14126158
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C13H22N4O3S/c1-14-21(19,20)8-7-15-13(18)11-9-16-17-12(11)10-5-3-2-4-6-10/h9-10,14H,2-8H2,1H3,(H,15,18)(H,16,17)
• InChIKey: NCCHIVDLGSYATO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[2-(methylsulfamoyl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[2-(methylsulfamoyl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-{2-[(methylamino)sulfonyl]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.316014
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.26559147
• LogD (pH = 7.4): 0.26518762
• Log P: 0.26570937
• 摩尔折射率: 80.6326 cm^3
• 极化性: 31.143938 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.04
• LOG S: -2.38
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5