2-(3-chlorophenyl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazole

• ChemBase编号: 323484
• 分子式: C14H13ClN4
• 平均质量: 272.73282
• 单一同位素质量: 272.08287412
• SMILES: c1(n(ccn1)CCc1nc[nH]c1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C14H13ClN4/c15-12-3-1-2-11(8-12)14-17-5-7-19(14)6-4-13-9-16-10-18-13/h1-3,5,7-10H,4,6H2,(H,16,18)
• InChIKey: FRVGFJBFXLZRPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(3-chlorophenyl)-1-[2-(1H-imidazol-4-yl)ethyl]imidazole
• 别名: 2-(3-chlorophenyl)-1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.4345875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2089529
• LogD (pH = 7.4): 2.5413666
• Log P: 2.6317544
• 摩尔折射率: 85.5605 cm^3
• 极化性: 29.202787 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: 2.11
• LOG S: -2.99
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4