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

• ChemBase编号: 436851
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1nc(cn1CCc1nc[nH]c1)COCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COCc1nnn(c1)CCc1c[nH]cn1
• InChI: InChI=1S/C15H17N5O/c1-2-4-13(5-3-1)10-21-11-15-9-20(19-18-15)7-6-14-8-16-12-17-14/h1-5,8-9,12H,6-7,10-11H2,(H,16,17)
• InChIKey: FAXCWLOOHMCTEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(benzyloxy)methyl]-1-[2-(1H-imidazol-4-yl)ethyl]-1H-1,2,3-triazole
• IUPAC传统名: 4-[(benzyloxy)methyl]-1-[2-(1H-imidazol-4-yl)ethyl]-1,2,3-triazole
• 别名: 4-[(benzyloxy)methyl]-1-[2-(1H-imidazol-4-yl)ethyl]-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 14.373473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78290296
• LogD (pH = 7.4): 1.5566669
• Log P: 1.6264395
• 摩尔折射率: 90.7205 cm^3
• 极化性: 30.158854 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.26
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7