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

• ChemBase编号: 700017
• 分子式: C13H11F4N3OS
• 平均质量: 333.3045528
• 单一同位素质量: 333.05589587
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCCSC(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCSC(F)(F)F
• InChI: InChI=1S/C13H11F4N3OS/c14-9-3-1-8(2-4-9)10-7-11(20-19-10)12(21)18-5-6-22-13(15,16)17/h1-4,7H,5-6H2,(H,18,21)(H,19,20)
• InChIKey: ADWDBROFWNNWNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.432616
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5803328
• LogD (pH = 7.4): 3.576491
• Log P: 3.580403
• 摩尔折射率: 75.9311 cm^3
• 极化性: 28.58833 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: 2.94
• LOG S: -4.14
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6