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

• ChemBase编号: 684557
• 分子式: C16H14F3N3O3
• 平均质量: 353.2958696
• 单一同位素质量: 353.09872598
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1c(C(F)(F)F)oc(c1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C16H14F3N3O3/c1-8-3-4-13(24-8)11-6-12(22-21-11)15(23)20-7-10-5-9(2)25-14(10)16(17,18)19/h3-6H,7H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: OSOINBTYTHHTFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.691339
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4264865
• LogD (pH = 7.4): 2.4056473
• Log P: 2.4267604
• 摩尔折射率: 84.0297 cm^3
• 极化性: 30.848965 Å^3
• 极化表面积: 84.06 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: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.16
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5