2-{[4-(5-ethylfuran-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 383578
• 分子式: C15H14F3N5O
• 平均质量: 337.2997696
• 单一同位素质量: 337.11504475
• SMILES: c1(nnn(c1)Cc1nc(C(F)(F)F)cc(n1)C)c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)c1nnn(c1)Cc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N5O/c1-3-10-4-5-12(24-10)11-7-23(22-21-11)8-14-19-9(2)6-13(20-14)15(16,17)18/h4-7H,3,8H2,1-2H3
• InChIKey: GSLBOWQEXMURSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-ethylfuran-2-yl)-1H-1,2,3-triazol-1-yl]methyl}-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-{[4-(5-ethylfuran-2-yl)-1,2,3-triazol-1-yl]methyl}-4-methyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-{[4-(5-ethyl-2-furyl)-1H-1,2,3-triazol-1-yl]methyl}-4-methyl-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.2938285
• LogD (pH = 7.4): 3.293876
• Log P: 3.2938764
• 摩尔折射率: 91.128 cm^3
• 极化性: 30.165398 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.98
• LOG S: -4.21
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5