[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]({[5-(2-fluorophenyl)furan-2-yl]methyl})methylamine

• ChemBase编号: 650887
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: c1(n(cnn1)CC)CN(Cc1oc(c2c(F)cccc2)cc1)C
• Canonical SMILES: CCn1cnnc1CN(Cc1ccc(o1)c1ccccc1F)C
• InChI: InChI=1S/C17H19FN4O/c1-3-22-12-19-20-17(22)11-21(2)10-13-8-9-16(23-13)14-6-4-5-7-15(14)18/h4-9,12H,3,10-11H2,1-2H3
• InChIKey: WNLYWUYBBPMIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]({[5-(2-fluorophenyl)furan-2-yl]methyl})methylamine
• IUPAC传统名: [(4-ethyl-1,2,4-triazol-3-yl)methyl]({[5-(2-fluorophenyl)furan-2-yl]methyl})methylamine
• 别名: 1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-{[5-(2-fluorophenyl)-2-furyl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2662257
• LogD (pH = 7.4): 1.9615034
• Log P: 1.9840195
• 摩尔折射率: 88.9776 cm^3
• 极化性: 33.975597 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.53
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6