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

• ChemBase编号: 427322
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C14H17N3O2S/c1-20-8-4-7-15-14(19)12-9-11(16-17-12)10-5-2-3-6-13(10)18/h2-3,5-6,9,18H,4,7-8H2,1H3,(H,15,19)(H,16,17)
• InChIKey: BBWLBOHWZOYRNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.9933246
• Log P: 2.009494
• 摩尔折射率: 82.1804 cm^3
• 极化性: 31.956972 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
• Acid pKa: 8.816644
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0092776

Provided by Chembridge

• Log P: 0.42
• LOG S: -1.1
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 3