3-{2-[2-(3-chloro-2,6-difluorophenyl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 826789
• 分子式: C13H10ClF2N5O
• 平均质量: 325.7012064
• 单一同位素质量: 325.05419409
• SMILES: c1(c2c(c(ccc2F)Cl)F)n(ccn1)CCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=c1[nH]nc([nH]1)CCn1ccnc1c1c(F)ccc(c1F)Cl
• InChI: InChI=1S/C13H10ClF2N5O/c14-7-1-2-8(15)10(11(7)16)12-17-4-6-21(12)5-3-9-18-13(22)20-19-9/h1-2,4,6H,3,5H2,(H2,18,19,20,22)
• InChIKey: INVNEKXGHNKTFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(3-chloro-2,6-difluorophenyl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[2-(3-chloro-2,6-difluorophenyl)imidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[2-(3-chloro-2,6-difluorophenyl)-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 7.819435
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1646001
• LogD (pH = 7.4): 2.2394876
• Log P: 2.371154
• 摩尔折射率: 85.5546 cm^3
• 极化性: 28.504272 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: 0.2
• LOG S: -3.06
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4