2-{4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]phenyl}-2-methylpropanenitrile

• ChemBase编号: 440678
• 分子式: C19H18N4
• 平均质量: 302.37302
• 单一同位素质量: 302.1531466
• SMILES: n1cn(cc1)Cc1cnc(c2ccc(C(C#N)(C)C)cc2)cc1
• Canonical SMILES: N#CC(c1ccc(cc1)c1ccc(cn1)Cn1cncc1)(C)C
• InChI: InChI=1S/C19H18N4/c1-19(2,13-20)17-6-4-16(5-7-17)18-8-3-15(11-22-18)12-23-10-9-21-14-23/h3-11,14H,12H2,1-2H3
• InChIKey: IQWSRCPVZCIHAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]phenyl}-2-methylpropanenitrile
• IUPAC传统名: 2-{4-[5-(imidazol-1-ylmethyl)pyridin-2-yl]phenyl}-2-methylpropanenitrile
• 别名: 2-{4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]phenyl}-2-methylpropanenitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.846442
• LogD (pH = 7.4): 3.3490043
• Log P: 3.4130259
• 摩尔折射率: 90.4918 cm^3
• 极化性: 35.79928 Å^3
• 极化表面积: 54.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.21
• 极化表面积: 54.5 Å^2
• 可自由旋转的化学键: 4