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

• ChemBase编号: 587873
• 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)O)CCc1c(F)cccc1
• Canonical SMILES: Oc1ccc(cc1)Cc1n[nH]c(=O)n1CCc1ccccc1F
• InChI: InChI=1S/C17H16FN3O2/c18-15-4-2-1-3-13(15)9-10-21-16(19-20-17(21)23)11-12-5-7-14(22)8-6-12/h1-8,22H,9-11H2,(H,20,23)
• InChIKey: DNORALJCCJZWTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.416931
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3503768
• LogD (pH = 7.4): 3.3463397
• Log P: 3.3504283
• 摩尔折射率: 84.3491 cm^3
• 极化性: 31.756641 Å^3
• 极化表面积: 64.93 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: 2
• Log P: 3.42
• LOG S: -3.83
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5