4-[(2-fluorophenyl)methyl]-3-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 345301
• 分子式: C12H14FN3O
• 平均质量: 235.2574632
• 单一同位素质量: 235.1120903
• SMILES: n1(c(=O)[nH]nc1CCC)Cc1c(F)cccc1
• Canonical SMILES: CCCc1n[nH]c(=O)n1Cc1ccccc1F
• InChI: InChI=1S/C12H14FN3O/c1-2-5-11-14-15-12(17)16(11)8-9-6-3-4-7-10(9)13/h3-4,6-7H,2,5,8H2,1H3,(H,15,17)
• InChIKey: YZQCKQDCFWIUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-3-propyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-5-propyl-2H-1,2,4-triazol-3-one
• 别名: 4-(2-fluorobenzyl)-5-propyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.056215
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.676086
• LogD (pH = 7.4): 2.675212
• Log P: 2.6760972
• 摩尔折射率: 62.1192 cm^3
• 极化性: 23.414013 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -3.5
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 4