3-{[2-(3,4-difluorophenyl)-1H-imidazol-1-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 354161
• 分子式: C12H9F2N5O
• 平均质量: 277.2295664
• 单一同位素质量: 277.07751637
• SMILES: [nH]1c(n[nH]c1=O)Cn1c(ncc1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)c1nccn1Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C12H9F2N5O/c13-8-2-1-7(5-9(8)14)11-15-3-4-19(11)6-10-16-12(20)18-17-10/h1-5H,6H2,(H2,16,17,18,20)
• InChIKey: VEVIQSCCTKACDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(3,4-difluorophenyl)-1H-imidazol-1-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[2-(3,4-difluorophenyl)imidazol-1-yl]methyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{[2-(3,4-difluorophenyl)-1H-imidazol-1-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 7.8993506
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9768755
• LogD (pH = 7.4): 1.40153
• Log P: 1.4385964
• 摩尔折射率: 76.0504 cm^3
• 极化性: 24.762453 Å^3
• 极化表面积: 71.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.32
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 3