5-(1H-imidazol-4-ylmethyl)-1,3-diphenyl-1H-1,2,4-triazole

• ChemBase编号: 676409
• 分子式: C18H15N5
• 平均质量: 301.3452
• 单一同位素质量: 301.13274551
• SMILES: c1(nc(nn1c1ccccc1)c1ccccc1)Cc1nc[nH]c1
• Canonical SMILES: c1ccc(cc1)c1nc(n(n1)c1ccccc1)Cc1nc[nH]c1
• InChI: InChI=1S/C18H15N5/c1-3-7-14(8-4-1)18-21-17(11-15-12-19-13-20-15)23(22-18)16-9-5-2-6-10-16/h1-10,12-13H,11H2,(H,19,20)
• InChIKey: GBOTZGOBSBELTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-4-ylmethyl)-1,3-diphenyl-1H-1,2,4-triazole
• IUPAC传统名: 5-(1H-imidazol-4-ylmethyl)-1,3-diphenyl-1,2,4-triazole
• 别名: 5-(1H-imidazol-4-ylmethyl)-1,3-diphenyl-1H-1,2,4-triazole

理论计算性质

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.35

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.583402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0448365
• LogD (pH = 7.4): 3.8463314
• Log P: 3.895516
• 摩尔折射率: 100.7503 cm^3
• 极化性: 35.004433 Å^3
• 极化表面积: 59.39 Å^2