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

• ChemBase编号: 655029
• 分子式: C15H14N8
• 平均质量: 306.32526
• 单一同位素质量: 306.13414249
• SMILES: c1(nnn(c1)Cc1ccc(n2ncnc2)cc1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C15H14N8/c1-21-7-6-17-15(21)14-9-22(20-19-14)8-12-2-4-13(5-3-12)23-11-16-10-18-23/h2-7,9-11H,8H2,1H3
• InChIKey: AACSDSDXOIVJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}-1,2,3-triazole
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-[4-(1H-1,2,4-triazol-1-yl)benzyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5909642
• LogD (pH = 7.4): 1.6588756
• Log P: 1.6598287
• 摩尔折射率: 108.0479 cm^3
• 极化性: 32.662468 Å^3
• 极化表面积: 79.24 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: 5
• 质子供体: 0
• Log P: -0.22
• LOG S: -2.56
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 4