{[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}(methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 672061
• 分子式: C17H18FN5
• 平均质量: 311.3567232
• 单一同位素质量: 311.15462382
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)F)CN(Cc1ccncc1)C
• Canonical SMILES: CN(Cc1nc(nn1c1ccc(cc1)F)C)Cc1ccncc1
• InChI: InChI=1S/C17H18FN5/c1-13-20-17(12-22(2)11-14-7-9-19-10-8-14)23(21-13)16-5-3-15(18)4-6-16/h3-10H,11-12H2,1-2H3
• InChIKey: UAPUUHBHTYRBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}(methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl}(methyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9190804
• LogD (pH = 7.4): 2.5553436
• Log P: 2.5741434
• 摩尔折射率: 88.76 cm^3
• 极化性: 33.672764 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.23
• LOG S: -1.07
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5