3-(5-methylfuran-2-yl)-5-(pyrrolidin-3-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 648587
• 分子式: C13H15F3N4O
• 平均质量: 300.2796096
• 单一同位素质量: 300.11979578
• SMILES: n1c(nn(c1C1CNCC1)CC(F)(F)F)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nn(c(n1)C1CNCC1)CC(F)(F)F
• InChI: InChI=1S/C13H15F3N4O/c1-8-2-3-10(21-8)11-18-12(9-4-5-17-6-9)20(19-11)7-13(14,15)16/h2-3,9,17H,4-7H2,1H3
• InChIKey: MDIPQZBFZHSQBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-5-(pyrrolidin-3-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(5-methylfuran-2-yl)-5-(pyrrolidin-3-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-(5-methyl-2-furyl)-5-pyrrolidin-3-yl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2210591
• LogD (pH = 7.4): -0.7686797
• Log P: 2.1377604
• 摩尔折射率: 92.6546 cm^3
• 极化性: 26.225796 Å^3
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.26
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 4