4-(1H-pyrazol-3-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}benzamide

• ChemBase编号: 753440
• 分子式: C13H12F3N3OS
• 平均质量: 315.3140896
• 单一同位素质量: 315.06531768
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCCSC(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NCCSC(F)(F)F
• InChI: InChI=1S/C13H12F3N3OS/c14-13(15,16)21-8-7-17-12(20)10-3-1-9(2-4-10)11-5-6-18-19-11/h1-6H,7-8H2,(H,17,20)(H,18,19)
• InChIKey: PIFYEBLTESFDPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.37649
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.517551
• LogD (pH = 7.4): 3.517698
• Log P: 3.5177
• 摩尔折射率: 75.8372 cm^3
• 极化性: 28.77236 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: 3.43
• LOG S: -4.43
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6