4-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

• ChemBase编号: 674562
• 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)C(Cc1[nH]nc(c1)C)C
• Canonical SMILES: N#Cc1ccc(cc1)c1c(ncn1C(Cc1[nH]nc(c1)C)C)c1ccccc1
• InChI: InChI=1S/C23H21N5/c1-16-12-21(27-26-16)13-17(2)28-15-25-22(19-6-4-3-5-7-19)23(28)20-10-8-18(14-24)9-11-20/h3-12,15,17H,13H2,1-2H3,(H,26,27)
• InChIKey: VGCAYXCMRIMUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
• IUPAC传统名: 4-{3-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-5-phenylimidazol-4-yl}benzonitrile
• 别名: 4-{1-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.167582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.857744
• LogD (pH = 7.4): 4.08729
• Log P: 4.0914135
• 摩尔折射率: 111.4622 cm^3
• 极化性: 44.501793 Å^3
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.2
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 5