2-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}-1-methyl-1H-imidazole

• ChemBase编号: 374514
• 分子式: C15H15FN4
• 平均质量: 270.3048032
• 单一同位素质量: 270.12807472
• SMILES: c1(c2n(ccn2)C)n(ccn1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCn1ccnc1c1nccn1C
• InChI: InChI=1S/C15H15FN4/c1-19-9-6-17-14(19)15-18-7-10-20(15)8-5-12-3-2-4-13(16)11-12/h2-4,6-7,9-11H,5,8H2,1H3
• InChIKey: ZCCWCMRKYZDYLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}-1-methyl-1H-imidazole
• IUPAC传统名: 2-{1-[2-(3-fluorophenyl)ethyl]imidazol-2-yl}-1-methylimidazole
• 别名: 1-[2-(3-fluorophenyl)ethyl]-1'-methyl-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6166108
• LogD (pH = 7.4): 2.7399402
• Log P: 2.7418094
• 摩尔折射率: 96.412 cm^3
• 极化性: 28.092716 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: 2.94
• LOG S: -3.68
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4