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

• ChemBase编号: 768328
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCSC(C)(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)O)NCCSC(C)(C)C
• InChI: InChI=1S/C16H21N3O2S/c1-16(2,3)22-9-8-17-15(21)14-10-13(18-19-14)11-4-6-12(20)7-5-11/h4-7,10,20H,8-9H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: SXRGJABBPXITFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.149764
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5361342
• LogD (pH = 7.4): 2.5286827
• Log P: 2.5362525
• 摩尔折射率: 91.4222 cm^3
• 极化性: 35.637974 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 1.65
• LOG S: -2.36
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6