1-[(2,3-difluoro-4-methylphenyl)methyl]-5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 458573
• 分子式: C21H18F2N4
• 平均质量: 364.3912264
• 单一同位素质量: 364.14995304
• SMILES: c1(n(cnc1c1ccccc1)Cc1c(c(c(cc1)C)F)F)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1n(cnc1c1ccccc1)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C21H18F2N4/c1-14-8-9-16(18(23)17(14)22)12-27-13-25-19(15-6-4-3-5-7-15)20(27)21-24-10-11-26(21)2/h3-11,13H,12H2,1-2H3
• InChIKey: DSOFYXJBBFAHNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-4-methylphenyl)methyl]-5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[(2,3-difluoro-4-methylphenyl)methyl]-5-(1-methylimidazol-2-yl)-4-phenylimidazole
• 别名: 3'-(2,3-difluoro-4-methylbenzyl)-1-methyl-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.372584
• LogD (pH = 7.4): 4.6788173
• Log P: 4.6848035
• 摩尔折射率: 111.5909 cm^3
• 极化性: 39.34996 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.43
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4