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

• ChemBase编号: 476232
• 分子式: C17H16FN3O2
• 平均质量: 313.3262432
• 单一同位素质量: 313.12265499
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)OC)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1n[nH]c(=O)n1Cc1ccc(cc1)F
• InChI: InChI=1S/C17H16FN3O2/c1-23-15-8-4-12(5-9-15)10-16-19-20-17(22)21(16)11-13-2-6-14(18)7-3-13/h2-9H,10-11H2,1H3,(H,20,22)
• InChIKey: LBLIXVDORFTVQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.496526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.207657
• LogD (pH = 7.4): 3.2073398
• Log P: 3.2076612
• 摩尔折射率: 84.0764 cm^3
• 极化性: 31.824268 Å^3
• 极化表面积: 53.93 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: 1
• Log P: 3.68
• LOG S: -4.63
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5