3-(pyridin-4-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 582629
• 分子式: C12H11F3N4OS
• 平均质量: 316.3021496
• 单一同位素质量: 316.06056665
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCCSC(F)(F)F
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCCSC(F)(F)F
• InChI: InChI=1S/C12H11F3N4OS/c13-12(14,15)21-6-5-17-11(20)10-7-9(18-19-10)8-1-3-16-4-2-8/h1-4,7H,5-6H2,(H,17,20)(H,18,19)
• InChIKey: YKHYINMKCDVDNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-4-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(pyridin-4-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-pyridin-4-yl-N-{2-[(trifluoromethyl)thio]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.33889
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2110581
• LogD (pH = 7.4): 2.215067
• Log P: 2.2200289
• 摩尔折射率: 73.5578 cm^3
• 极化性: 27.956545 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.62
• LOG S: -2.89
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6