1-(cyclopropylmethyl)-2-(2-fluoro-4-methylphenyl)-1H-imidazole

• ChemBase编号: 337369
• 分子式: C14H15FN2
• 平均质量: 230.2807032
• 单一同位素质量: 230.12192671
• SMILES: c1(c2c(cc(cc2)C)F)n(CC2CC2)ccn1
• Canonical SMILES: Cc1ccc(c(c1)F)c1nccn1CC1CC1
• InChI: InChI=1S/C14H15FN2/c1-10-2-5-12(13(15)8-10)14-16-6-7-17(14)9-11-3-4-11/h2,5-8,11H,3-4,9H2,1H3
• InChIKey: RLUBHTHZKFXPFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-2-(2-fluoro-4-methylphenyl)-1H-imidazole
• IUPAC传统名: 1-(cyclopropylmethyl)-2-(2-fluoro-4-methylphenyl)imidazole
• 别名: 1-(cyclopropylmethyl)-2-(2-fluoro-4-methylphenyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.1383708
• LogD (pH = 7.4): 3.530379
• Log P: 3.5399227
• 摩尔折射率: 76.2107 cm^3
• 极化性: 25.380175 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.01
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 3