N-ethyl-N-[(5-methylfuran-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 388307
• 分子式: C13H14F3N3O2
• 平均质量: 301.2643696
• 单一同位素质量: 301.10381136
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(Cc1oc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)C(F)(F)F)Cc1ccc(o1)C
• InChI: InChI=1S/C13H14F3N3O2/c1-3-19(7-9-5-4-8(2)21-9)12(20)10-6-11(18-17-10)13(14,15)16/h4-6H,3,7H2,1-2H3,(H,17,18)
• InChIKey: DXWQCMHDOJPOIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methylfuran-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-methylfuran-2-yl)methyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-ethyl-N-[(5-methyl-2-furyl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.332698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0995886
• LogD (pH = 7.4): 2.0534885
• Log P: 2.1002111
• 摩尔折射率: 70.9982 cm^3
• 极化性: 25.059366 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.87
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5