[(4-fluorophenyl)methyl](methyl)[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase编号: 386705
• 分子式: C17H17FN4
• 平均质量: 296.3420832
• 单一同位素质量: 296.14372478
• SMILES: n1n(cc(n1)CN(Cc1ccc(F)cc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnn(c1)c1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN4/c1-21(11-14-7-9-15(18)10-8-14)12-16-13-22(20-19-16)17-5-3-2-4-6-17/h2-10,13H,11-12H2,1H3
• InChIKey: WPRUZXLRGTVFLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl](methyl)[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC传统名: [(4-fluorophenyl)methyl](methyl)[(1-phenyl-1,2,3-triazol-4-yl)methyl]amine
• 别名: (4-fluorobenzyl)methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5659795
• LogD (pH = 7.4): 3.5212379
• Log P: 3.5682323
• 摩尔折射率: 85.6262 cm^3
• 极化性: 32.816227 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.33
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5