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

• ChemBase编号: 576900
• 分子式: C17H16FN3O
• 平均质量: 297.3268432
• 单一同位素质量: 297.12774037
• SMILES: n1(c(=O)[nH]nc1CCc1ccccc1)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cn1c(CCc2ccccc2)n[nH]c1=O
• InChI: InChI=1S/C17H16FN3O/c18-15-9-5-4-8-14(15)12-21-16(19-20-17(21)22)11-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,22)
• InChIKey: IKFYWKWDSGCLSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.792722
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8098807
• LogD (pH = 7.4): 3.8082788
• Log P: 3.8099012
• 摩尔折射率: 82.2142 cm^3
• 极化性: 31.052217 Å^3
• 极化表面积: 44.7 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: 2
• 质子供体: 1
• Log P: 3.91
• LOG S: -4.71
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 5