5-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-imidazole

• ChemBase编号: 718076
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(n(cnc1c1ccccc1)Cc1n(ccn1)CC)c1c([nH]nc1C)C
• Canonical SMILES: CCn1ccnc1Cn1cnc(c1c1c(C)n[nH]c1C)c1ccccc1
• InChI: InChI=1S/C20H22N6/c1-4-25-11-10-21-17(25)12-26-13-22-19(16-8-6-5-7-9-16)20(26)18-14(2)23-24-15(18)3/h5-11,13H,4,12H2,1-3H3,(H,23,24)
• InChIKey: VPCUNKAGWNDYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1-ethylimidazol-2-yl)methyl]-4-phenylimidazole
• 别名: 4-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.939193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6172553
• LogD (pH = 7.4): 2.5044134
• Log P: 2.573523
• 摩尔折射率: 103.6557 cm^3
• 极化性: 41.203087 Å^3
• 极化表面积: 64.32 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: 1
• Log P: 4.27
• LOG S: -5.37
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5