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

• ChemBase编号: 834731
• 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)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: OCCCc1n[nH]c(=O)n1[C@@H](c1ccc(cc1)F)C
• InChI: InChI=1S/C13H16FN3O2/c1-9(10-4-6-11(14)7-5-10)17-12(3-2-8-18)15-16-13(17)19/h4-7,9,18H,2-3,8H2,1H3,(H,16,19)/t9-/m1/s1
• InChIKey: PKYZFLYGHIXXCM-SECBINFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6559896
• LogD (pH = 7.4): 1.655675
• Log P: 1.6559936
• 摩尔折射率: 68.4667 cm^3
• 极化性: 25.908636 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: 1.34
• LOG S: -2.28
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 5