5-(1-ethyl-1H-imidazol-5-yl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-phenyl-1H-imidazole

• ChemBase编号: 657051
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(n(cnc1c1ccccc1)Cc1n[nH]c(c1)COC)c1n(cnc1)CC
• Canonical SMILES: COCc1[nH]nc(c1)Cn1cnc(c1c1cncn1CC)c1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-3-25-13-21-10-18(25)20-19(15-7-5-4-6-8-15)22-14-26(20)11-16-9-17(12-27-2)24-23-16/h4-10,13-14H,3,11-12H2,1-2H3,(H,23,24)
• InChIKey: SIRYHMVIFQMQMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.090287
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5173682
• LogD (pH = 7.4): 1.9515095
• Log P: 1.966676
• 摩尔折射率: 105.3874 cm^3
• 极化性: 42.010204 Å^3
• 极化表面积: 73.55 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.64
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 7