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

• ChemBase编号: 751541
• 分子式: C14H18FN3O2
• 平均质量: 279.3100232
• 单一同位素质量: 279.13830505
• SMILES: n1(c(=O)[nH]nc1COC(C)C)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: CC(OCc1n[nH]c(=O)n1[C@@H](c1ccc(cc1)F)C)C
• InChI: InChI=1S/C14H18FN3O2/c1-9(2)20-8-13-16-17-14(19)18(13)10(3)11-4-6-12(15)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,17,19)/t10-/m1/s1
• InChIKey: XPBJFWBCHTUOQV-SNVBAGLBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.657048
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.546801
• LogD (pH = 7.4): 2.5446136
• Log P: 2.5468292
• 摩尔折射率: 72.9309 cm^3
• 极化性: 27.80583 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: 2.62
• LOG S: -3.47
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5