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

• ChemBase编号: 644981
• 分子式: C9H12F3N3OS
• 平均质量: 267.2712896
• 单一同位素质量: 267.06531768
• SMILES: c1(cc([nH]n1)C(=O)NCCSCC)C(F)(F)F
• Canonical SMILES: CCSCCNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C9H12F3N3OS/c1-2-17-4-3-13-8(16)6-5-7(15-14-6)9(10,11)12/h5H,2-4H2,1H3,(H,13,16)(H,14,15)
• InChIKey: YEWCCJBWSPTPNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.368664
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5802721
• LogD (pH = 7.4): 1.5376482
• Log P: 1.5808452
• 摩尔折射率: 61.1234 cm^3
• 极化性: 21.747948 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.24
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6