N-[2-(cyclohexylsulfanyl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 788087
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCSC1CCCCC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCCSC1CCCCC1)C
• InChI: InChI=1S/C16H27N3OS/c1-12(2)14-11-15(19(3)18-14)16(20)17-9-10-21-13-7-5-4-6-8-13/h11-13H,4-10H2,1-3H3,(H,17,20)
• InChIKey: IDCIVNIGYXDTTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohexylsulfanyl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(cyclohexylsulfanyl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[2-(cyclohexylthio)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.422688
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1543226
• LogD (pH = 7.4): 3.1543984
• Log P: 3.1543994
• 摩尔折射率: 100.8454 cm^3
• 极化性: 34.247555 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.91
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6