1-methyl-N-(thiophen-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 733031
• 分子式: C11H10F3N3OS
• 平均质量: 289.2768096
• 单一同位素质量: 289.04966762
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)NCc1cscc1
• Canonical SMILES: O=C(c1cc(nn1C)C(F)(F)F)NCc1cscc1
• InChI: InChI=1S/C11H10F3N3OS/c1-17-8(4-9(16-17)11(12,13)14)10(18)15-5-7-2-3-19-6-7/h2-4,6H,5H2,1H3,(H,15,18)
• InChIKey: VTQPIXGHPWDDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(thiophen-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: 1-methyl-N-(3-thienylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 76.1341 cm^3
• 极化性: 23.212349 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.944817
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.164037
• LogD (pH = 7.4): 2.1640372
• Log P: 2.1640372

Provided by Chembridge

• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.87