(4-{[2-(3-fluoro-4-methylphenyl)-1H-imidazol-1-yl]methyl}phenyl)methanamine

• ChemBase编号: 824409
• 分子式: C18H18FN3
• 平均质量: 295.3540232
• 单一同位素质量: 295.14847581
• SMILES: c1(n(ccn1)Cc1ccc(cc1)CN)c1cc(c(cc1)C)F
• Canonical SMILES: NCc1ccc(cc1)Cn1ccnc1c1ccc(c(c1)F)C
• InChI: InChI=1S/C18H18FN3/c1-13-2-7-16(10-17(13)19)18-21-8-9-22(18)12-15-5-3-14(11-20)4-6-15/h2-10H,11-12,20H2,1H3
• InChIKey: LCXKPKMKVXXYLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[2-(3-fluoro-4-methylphenyl)-1H-imidazol-1-yl]methyl}phenyl)methanamine
• IUPAC传统名: (4-{[2-(3-fluoro-4-methylphenyl)imidazol-1-yl]methyl}phenyl)methanamine
• 别名: (4-{[2-(3-fluoro-4-methylphenyl)-1H-imidazol-1-yl]methyl}benzyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.055038575
• LogD (pH = 7.4): 1.5179496
• Log P: 3.609587
• 摩尔折射率: 97.3547 cm^3
• 极化性: 33.551567 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -2.79
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 4