5-(4-chlorophenyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-imidazole

• ChemBase编号: 382952
• 分子式: C20H17ClN4
• 平均质量: 348.82878
• 单一同位素质量: 348.11417424
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(cc1)Cl)Cc1n(ccn1)C
• Canonical SMILES: Clc1ccc(cc1)c1n(cnc1c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C20H17ClN4/c1-24-12-11-22-18(24)13-25-14-23-19(15-5-3-2-4-6-15)20(25)16-7-9-17(21)10-8-16/h2-12,14H,13H2,1H3
• InChIKey: NRXJCLRLJCDPGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(4-chlorophenyl)-1-[(1-methylimidazol-2-yl)methyl]-4-phenylimidazole
• 别名: 5-(4-chlorophenyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1248167
• LogD (pH = 7.4): 4.1107335
• Log P: 4.185644
• 摩尔折射率: 100.2833 cm^3
• 极化性: 40.888836 Å^3
• 极化表面积: 35.64 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: 0
• Log P: 3.92
• LOG S: -5.09
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4