2-(2,3-difluoro-4-methylphenyl)-1-(prop-2-en-1-yl)-1H-imidazole

• ChemBase编号: 557876
• 分子式: C13H12F2N2
• 平均质量: 234.2445864
• 单一同位素质量: 234.09685483
• SMILES: c1(c2n(ccn2)CC=C)c(c(c(cc1)C)F)F
• Canonical SMILES: C=CCn1ccnc1c1ccc(c(c1F)F)C
• InChI: InChI=1S/C13H12F2N2/c1-3-7-17-8-6-16-13(17)10-5-4-9(2)11(14)12(10)15/h3-6,8H,1,7H2,2H3
• InChIKey: CENGFKWYQPJBMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluoro-4-methylphenyl)-1-(prop-2-en-1-yl)-1H-imidazole
• IUPAC传统名: 2-(2,3-difluoro-4-methylphenyl)-1-(prop-2-en-1-yl)imidazole
• 别名: 1-allyl-2-(2,3-difluoro-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): 3.2717257
• LogD (pH = 7.4): 3.6253166
• Log P: 3.6332972
• 摩尔折射率: 73.6478 cm^3
• 极化性: 23.776426 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: 2.58
• LOG S: -3.11
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 3