1-methyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 743294
• 分子式: C13H13F3N4OS
• 平均质量: 330.3287296
• 单一同位素质量: 330.07621672
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(F)(F)F)NCCSc1ccccn1
• InChI: InChI=1S/C13H13F3N4OS/c1-20-9(8-10(19-20)13(14,15)16)12(21)18-6-7-22-11-4-2-3-5-17-11/h2-5,8H,6-7H2,1H3,(H,18,21)
• InChIKey: LIWUGQJEDMTZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(pyridin-2-ylsulfanyl)ethyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 1-methyl-N-[2-(pyridin-2-ylthio)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.024309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2025886
• LogD (pH = 7.4): 2.2061145
• Log P: 2.2061598
• 摩尔折射率: 89.6234 cm^3
• 极化性: 28.41839 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 1.56
• LOG S: -2.94
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6