2-(3-chloro-2,4-difluorophenyl)-1-(prop-2-en-1-yl)-1H-imidazole

• ChemBase编号: 711480
• 分子式: C12H9ClF2N2
• 平均质量: 254.6630664
• 单一同位素质量: 254.04223242
• SMILES: c1(c2n(ccn2)CC=C)c(c(c(cc1)F)Cl)F
• Canonical SMILES: C=CCn1ccnc1c1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C12H9ClF2N2/c1-2-6-17-7-5-16-12(17)8-3-4-9(14)10(13)11(8)15/h2-5,7H,1,6H2
• InChIKey: RXJOCVZIJIUUKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-2,4-difluorophenyl)-1-(prop-2-en-1-yl)-1H-imidazole
• IUPAC传统名: 2-(3-chloro-2,4-difluorophenyl)-1-(prop-2-en-1-yl)imidazole
• 别名: 1-allyl-2-(3-chloro-2,4-difluorophenyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3547506
• LogD (pH = 7.4): 3.7156587
• Log P: 3.7239206
• 摩尔折射率: 73.4114 cm^3
• 极化性: 23.991718 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: 3.26
• LOG S: -3.84
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 3