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

• ChemBase编号: 492127
• 分子式: C19H15ClN4
• 平均质量: 334.8022
• 单一同位素质量: 334.09852418
• SMILES: n1(c(c2nc[nH]c2)ncc1)C(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(n1ccnc1c1c[nH]cn1)c1ccccc1
• InChI: InChI=1S/C19H15ClN4/c20-16-8-6-15(7-9-16)18(14-4-2-1-3-5-14)24-11-10-22-19(24)17-12-21-13-23-17/h1-13,18H,(H,21,23)
• InChIKey: NZXWXCUPHHNLFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.284121
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.286238
• LogD (pH = 7.4): 4.4801297
• Log P: 4.4833603
• 摩尔折射率: 105.2941 cm^3
• 极化性: 37.043964 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.19
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4