N-[3-(cyclohexylsulfanyl)propyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 338324
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCCSC1CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCCSC1CCCCC1
• InChI: InChI=1S/C19H25N3O2S/c23-18-10-5-4-9-15(18)16-13-17(22-21-16)19(24)20-11-6-12-25-14-7-2-1-3-8-14/h4-5,9-10,13-14,23H,1-3,6-8,11-12H2,(H,20,24)(H,21,22)
• InChIKey: KITVOJYAJIFEQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexylsulfanyl)propyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(cyclohexylsulfanyl)propyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(cyclohexylthio)propyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.816644
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6009922
• LogD (pH = 7.4): 3.5850391
• Log P: 3.6012087
• 摩尔折射率: 103.293 cm^3
• 极化性: 40.442394 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 2.48
• LOG S: -3.36
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7