N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 570203
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(C(=O)N(C2CCCCC2)CCSCC)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: CCSCCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)C1CCCCC1
• InChI: InChI=1S/C20H27N3O2S/c1-2-26-13-12-23(16-6-4-3-5-7-16)20(25)19-14-18(21-22-19)15-8-10-17(24)11-9-15/h8-11,14,16,24H,2-7,12-13H2,1H3,(H,21,22)
• InChIKey: NPUXHZDLXHFPLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.133129
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0694823
• LogD (pH = 7.4): 4.0617423
• Log P: 4.0696034
• 摩尔折射率: 108.1777 cm^3
• 极化性: 42.277504 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.84
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7