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

• ChemBase编号: 332563
• 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)NCCSCC
• Canonical SMILES: CCSCCNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C14H17N3O2S/c1-2-20-8-7-15-14(19)12-9-11(16-17-12)10-5-3-4-6-13(10)18/h3-6,9,18H,2,7-8H2,1H3,(H,15,19)(H,16,17)
• InChIKey: IYECTNUKXYSGMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8163395
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0464404
• LogD (pH = 7.4): 2.0304763
• Log P: 2.0466568
• 摩尔折射率: 82.2668 cm^3
• 极化性: 31.95838 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: 0.69
• LOG S: -1.33
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6