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

• ChemBase编号: 501912
• 分子式: C20H17ClN4
• 平均质量: 348.82878
• 单一同位素质量: 348.11417424
• SMILES: c1(c2nc(c[nH]2)C)n(cnc1c1ccccc1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cn1cnc(c1c1[nH]cc(n1)C)c1ccccc1
• InChI: InChI=1S/C20H17ClN4/c1-14-11-22-20(24-14)19-18(16-7-3-2-4-8-16)23-13-25(19)12-15-6-5-9-17(21)10-15/h2-11,13H,12H2,1H3,(H,22,24)
• InChIKey: JKXPJOGEWMPPFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.422899
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.062541
• LogD (pH = 7.4): 4.3914485
• Log P: 4.397717
• 摩尔折射率: 110.6165 cm^3
• 极化性: 40.194836 Å^3
• 极化表面积: 46.5 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: 4.51
• LOG S: -5.59
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4