3-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)-4H-1,2,4-triazole

• ChemBase编号: 720586
• 分子式: C16H14FN3
• 平均质量: 267.3008632
• 单一同位素质量: 267.11717568
• SMILES: n1(c(nnc1)Cc1c(F)cccc1)c1c(C)cccc1
• Canonical SMILES: Fc1ccccc1Cc1nncn1c1ccccc1C
• InChI: InChI=1S/C16H14FN3/c1-12-6-2-5-9-15(12)20-11-18-19-16(20)10-13-7-3-4-8-14(13)17/h2-9,11H,10H2,1H3
• InChIKey: HUFMCPKUEPDGFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)-4H-1,2,4-triazole
• IUPAC传统名: 3-[(2-fluorophenyl)methyl]-4-(2-methylphenyl)-1,2,4-triazole
• 别名: 3-(2-fluorobenzyl)-4-(2-methylphenyl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3892138
• LogD (pH = 7.4): 3.389483
• Log P: 3.3894866
• 摩尔折射率: 88.6428 cm^3
• 极化性: 29.301615 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.87
• LOG S: -4.46
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3