3-(pyridin-4-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}propanamide

• ChemBase编号: 824651
• 分子式: C11H13F3N2OS
• 平均质量: 278.2939296
• 单一同位素质量: 278.07006871
• SMILES: C(SCCNC(=O)CCc1ccncc1)(F)(F)F
• Canonical SMILES: O=C(CCc1ccncc1)NCCSC(F)(F)F
• InChI: InChI=1S/C11H13F3N2OS/c12-11(13,14)18-8-7-16-10(17)2-1-9-3-5-15-6-4-9/h3-6H,1-2,7-8H2,(H,16,17)
• InChIKey: FMUDYOFPVFGART-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.666555
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2709363
• LogD (pH = 7.4): 2.3857608
• Log P: 2.387502
• 摩尔折射率: 63.8811 cm^3
• 极化性: 24.134495 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -1.67
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 7