3-{1-[(3,4-difluorophenyl)methyl]-1H-imidazol-2-yl}benzonitrile

• ChemBase编号: 589742
• 分子式: C17H11F2N3
• 平均质量: 295.2861464
• 单一同位素质量: 295.09210381
• SMILES: n1(c(ncc1)c1cc(C#N)ccc1)Cc1cc(c(cc1)F)F
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H11F2N3/c18-15-5-4-13(9-16(15)19)11-22-7-6-21-17(22)14-3-1-2-12(8-14)10-20/h1-9H,11H2
• InChIKey: HDYRCHMXOMTJFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,4-difluorophenyl)methyl]-1H-imidazol-2-yl}benzonitrile
• IUPAC传统名: 3-{1-[(3,4-difluorophenyl)methyl]imidazol-2-yl}benzonitrile
• 别名: 3-[1-(3,4-difluorobenzyl)-1H-imidazol-2-yl]benzonitrile

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.410165
• LogD (pH = 7.4): 3.950764
• Log P: 3.9691954
• 摩尔折射率: 89.7781 cm^3
• 极化性: 29.904629 Å^3
• 极化表面积: 41.61 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: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.1
• 极化表面积: 41.61 Å^2
• 可自由旋转的化学键: 3