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

• ChemBase编号: 741478
• 分子式: C11H12FN3O
• 平均质量: 221.2308832
• 单一同位素质量: 221.09644024
• SMILES: n1(c(=O)[nH]nc1C)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)[C@H](n1c(C)n[nH]c1=O)C
• InChI: InChI=1S/C11H12FN3O/c1-7(9-3-5-10(12)6-4-9)15-8(2)13-14-11(15)16/h3-7H,1-2H3,(H,14,16)/t7-/m1/s1
• InChIKey: ZPWITLIBCUQZEM-SSDOTTSWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509058
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9475638
• LogD (pH = 7.4): 1.9472554
• Log P: 1.9475677
• 摩尔折射率: 57.3101 cm^3
• 极化性: 21.584766 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.75
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 2