3-[2-(2,3-difluorophenyl)-1H-imidazol-1-yl]-4-hydroxybenzonitrile

• ChemBase编号: 433863
• 分子式: C16H9F2N3O
• 平均质量: 297.2589664
• 单一同位素质量: 297.07136836
• SMILES: c1(n(c2c(ccc(C#N)c2)O)ccn1)c1c(c(F)ccc1)F
• Canonical SMILES: N#Cc1ccc(c(c1)n1ccnc1c1cccc(c1F)F)O
• InChI: InChI=1S/C16H9F2N3O/c17-12-3-1-2-11(15(12)18)16-20-6-7-21(16)13-8-10(9-19)4-5-14(13)22/h1-8,22H
• InChIKey: OWGGEUNNPVMKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,3-difluorophenyl)-1H-imidazol-1-yl]-4-hydroxybenzonitrile
• IUPAC传统名: 3-[2-(2,3-difluorophenyl)imidazol-1-yl]-4-hydroxybenzonitrile
• 别名: 3-[2-(2,3-difluorophenyl)-1H-imidazol-1-yl]-4-hydroxybenzonitrile

理论计算性质

JChem

• Acid pKa: 7.9408092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.386408
• LogD (pH = 7.4): 3.4855154
• Log P: 3.5991154
• 摩尔折射率: 97.2433 cm^3
• 极化性: 29.451569 Å^3
• 极化表面积: 61.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.13
• 极化表面积: 61.84 Å^2
• 可自由旋转的化学键: 2