4-{4-phenyl-1-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-5-yl}benzonitrile

• ChemBase编号: 440779
• 分子式: C23H21N5
• 平均质量: 367.44634
• 单一同位素质量: 367.1796957
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C#N)cc1)Cc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)Cn1cnc(c1c1ccc(cc1)C#N)c1ccccc1
• InChI: InChI=1S/C23H21N5/c1-2-12-28-16-19(14-26-28)15-27-17-25-22(20-6-4-3-5-7-20)23(27)21-10-8-18(13-24)9-11-21/h3-11,14,16-17H,2,12,15H2,1H3
• InChIKey: MDIUCPXORUVFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-phenyl-1-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-5-yl}benzonitrile
• IUPAC传统名: 4-{5-phenyl-3-[(1-propylpyrazol-4-yl)methyl]imidazol-4-yl}benzonitrile
• 别名: 4-{4-phenyl-1-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-5-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3395333
• LogD (pH = 7.4): 4.5625176
• Log P: 4.5665135
• 摩尔折射率: 122.1976 cm^3
• 极化性: 44.583996 Å^3
• 极化表面积: 59.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.97
• LOG S: -5.54
• 极化表面积: 59.43 Å^2
• 可自由旋转的化学键: 6