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

• ChemBase编号: 496377
• 分子式: C16H15N7
• 平均质量: 305.3372
• 单一同位素质量: 305.13889352
• SMILES: n1(c(c(nc1)c1ccccc1)c1nc[nH]c1)C(c1ncn[nH]1)C
• Canonical SMILES: CC(n1cnc(c1c1c[nH]cn1)c1ccccc1)c1ncn[nH]1
• InChI: InChI=1S/C16H15N7/c1-11(16-19-9-21-22-16)23-10-20-14(12-5-3-2-4-6-12)15(23)13-7-17-8-18-13/h2-11H,1H3,(H,17,18)(H,19,21,22)
• InChIKey: LMIHLHUHOOWHHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.595613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6237297
• LogD (pH = 7.4): 1.8984412
• Log P: 1.9302025
• 摩尔折射率: 87.5652 cm^3
• 极化性: 35.00243 Å^3
• 极化表面积: 88.07 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: 2
• Log P: 1.41
• LOG S: -2.63
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 4