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

• ChemBase编号: 663925
• 分子式: C14H14F3N3O2S
• 平均质量: 345.3400696
• 单一同位素质量: 345.07588236
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCSC(F)(F)F
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCSC(F)(F)F
• InChI: InChI=1S/C14H14F3N3O2S/c1-22-10-4-2-3-9(7-10)11-8-12(20-19-11)13(21)18-5-6-23-14(15,16)17/h2-4,7-8H,5-6H2,1H3,(H,18,21)(H,19,20)
• InChIKey: YQNCAVSYQHMLHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.360673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2799542
• LogD (pH = 7.4): 3.275417
• Log P: 3.28003
• 摩尔折射率: 82.1779 cm^3
• 极化性: 31.33979 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.08
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7