2-(3,4,5-trifluorophenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 583695
• 分子式: C13H10F3N3O
• 平均质量: 281.2332096
• 单一同位素质量: 281.07759662
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(c(c(c1)F)F)F
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C13H10F3N3O/c14-7-4-6(5-8(15)10(7)16)12-18-9-2-1-3-17-13(20)11(9)19-12/h4-5H,1-3H2,(H,17,20)(H,18,19)
• InChIKey: KVBJIMVBEXHMSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4,5-trifluorophenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(3,4,5-trifluorophenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.783665
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0152853
• LogD (pH = 7.4): 2.0009618
• Log P: 2.0163693
• 摩尔折射率: 76.3088 cm^3
• 极化性: 24.266376 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.99
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1