[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl][(2-fluoro-4-methoxyphenyl)methyl]methylamine

• ChemBase编号: 776313
• 分子式: C14H19FN4O
• 平均质量: 278.3252632
• 单一同位素质量: 278.15428947
• SMILES: c1(n(cnn1)CC)CN(Cc1c(cc(cc1)OC)F)C
• Canonical SMILES: COc1ccc(c(c1)F)CN(Cc1nncn1CC)C
• InChI: InChI=1S/C14H19FN4O/c1-4-19-10-16-17-14(19)9-18(2)8-11-5-6-12(20-3)7-13(11)15/h5-7,10H,4,8-9H2,1-3H3
• InChIKey: UDWBLNZDNNASRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl][(2-fluoro-4-methoxyphenyl)methyl]methylamine
• IUPAC传统名: [(4-ethyl-1,2,4-triazol-3-yl)methyl][(2-fluoro-4-methoxyphenyl)methyl]methylamine
• 别名: 1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-(2-fluoro-4-methoxybenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9687535
• LogD (pH = 7.4): 1.195071
• Log P: 1.1988752
• 摩尔折射率: 78.0362 cm^3
• 极化性: 28.700508 Å^3
• 极化表面积: 43.18 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: 2.01
• LOG S: -1.94
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6