5-methyl-3-(4-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}phenyl)-1,2,4-oxadiazole

• ChemBase编号: 748750
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c1(c2n(ccn2)Cc2ccc(c3nc(on3)C)cc2)c(nc[nH]1)C
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)Cn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C17H16N6O/c1-11-15(20-10-19-11)17-18-7-8-23(17)9-13-3-5-14(6-4-13)16-21-12(2)24-22-16/h3-8,10H,9H2,1-2H3,(H,19,20)
• InChIKey: DAICQCXWNHUZBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(4-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}phenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-methyl-3-(4-{[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}phenyl)-1,2,4-oxadiazole
• 别名: 5'-methyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• LogD (pH = 5.5): 1.5205014
• LogD (pH = 7.4): 2.0904143
• Log P: 2.1043894
• 摩尔折射率: 111.5154 cm^3
• 极化性: 34.48419 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.184301
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 2.36
• LOG S: -3.55
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1