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

• ChemBase编号: 614902
• 分子式: C13H16FN3O2
• 平均质量: 265.2834432
• 单一同位素质量: 265.12265499
• SMILES: n1(c(=O)[nH]nc1CCCO)CCc1c(F)cccc1
• Canonical SMILES: OCCCc1n[nH]c(=O)n1CCc1ccccc1F
• InChI: InChI=1S/C13H16FN3O2/c14-11-5-2-1-4-10(11)7-8-17-12(6-3-9-18)15-16-13(17)19/h1-2,4-5,18H,3,6-9H2,(H,16,19)
• InChIKey: USUZZZNDHPJZLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.193146
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5280716
• LogD (pH = 7.4): 1.5274336
• Log P: 1.5280797
• 摩尔折射率: 68.8029 cm^3
• 极化性: 25.910973 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6