{3-[5-(4-chloro-2-fluorophenyl)-4-phenyl-1H-imidazol-1-yl]propyl}(methyl)amine

• ChemBase编号: 718930
• 分子式: C19H19ClFN3
• 平均质量: 343.8256632
• 单一同位素质量: 343.12515352
• SMILES: c1(c(ncn1CCCNC)c1ccccc1)c1c(cc(cc1)Cl)F
• Canonical SMILES: CNCCCn1cnc(c1c1ccc(cc1F)Cl)c1ccccc1
• InChI: InChI=1S/C19H19ClFN3/c1-22-10-5-11-24-13-23-18(14-6-3-2-4-7-14)19(24)16-9-8-15(20)12-17(16)21/h2-4,6-9,12-13,22H,5,10-11H2,1H3
• InChIKey: MCQBPUSXHWHMRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[5-(4-chloro-2-fluorophenyl)-4-phenyl-1H-imidazol-1-yl]propyl}(methyl)amine
• IUPAC传统名: {3-[5-(4-chloro-2-fluorophenyl)-4-phenylimidazol-1-yl]propyl}(methyl)amine
• 别名: 3-[5-(4-chloro-2-fluorophenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylpropan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7468837
• LogD (pH = 7.4): 1.3286711
• Log P: 4.121057
• 摩尔折射率: 96.2984 cm^3
• 极化性: 39.3943 Å^3
• 极化表面积: 29.85 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: 4.25
• LOG S: -4.33
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6