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

• ChemBase编号: 785757
• 分子式: C12H15N7
• 平均质量: 257.2944
• 单一同位素质量: 257.13889352
• SMILES: c1(c2n(ccn2)CCn2nnc(c2)C)c(nc[nH]1)C
• Canonical SMILES: Cc1nnn(c1)CCn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C12H15N7/c1-9-7-19(17-16-9)6-5-18-4-3-13-12(18)11-10(2)14-8-15-11/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)
• InChIKey: IPKZPJLYAUEIAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-methyl-1-{2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]ethyl}-1,2,3-triazole
• 别名: 5'-methyl-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.189811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55167854
• LogD (pH = 7.4): 0.0021912113
• Log P: 0.016198635
• 摩尔折射率: 92.3758 cm^3
• 极化性: 26.811146 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.67
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4