4-[4-phenyl-5-(2,4,5-trifluorophenyl)-1H-imidazol-1-yl]butan-1-amine

• ChemBase编号: 647225
• 分子式: C19H18F3N3
• 平均质量: 345.3615296
• 单一同位素质量: 345.14528225
• SMILES: c1(c2c(cc(c(c2)F)F)F)c(ncn1CCCCN)c1ccccc1
• Canonical SMILES: NCCCCn1cnc(c1c1cc(F)c(cc1F)F)c1ccccc1
• InChI: InChI=1S/C19H18F3N3/c20-15-11-17(22)16(21)10-14(15)19-18(13-6-2-1-3-7-13)24-12-25(19)9-5-4-8-23/h1-3,6-7,10-12H,4-5,8-9,23H2
• InChIKey: LEZQFKUMQYMFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-phenyl-5-(2,4,5-trifluorophenyl)-1H-imidazol-1-yl]butan-1-amine
• IUPAC传统名: 4-[4-phenyl-5-(2,4,5-trifluorophenyl)imidazol-1-yl]butan-1-amine
• 别名: 4-[4-phenyl-5-(2,4,5-trifluorophenyl)-1H-imidazol-1-yl]butan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7285659
• LogD (pH = 7.4): 1.2820287
• Log P: 3.8871984
• 摩尔折射率: 91.7964 cm^3
• 极化性: 36.794277 Å^3
• 极化表面积: 43.84 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: 2
• 质子供体: 1
• Log P: 3.65
• LOG S: -3.83
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 6