5-[(benzyloxy)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 729262
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: n1c([nH]nc1CCc1ccccc1)COCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H19N3O/c1-3-7-15(8-4-1)11-12-17-19-18(21-20-17)14-22-13-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,20,21)
• InChIKey: WHKLURLKQBGJDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(benzyloxy)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[(benzyloxy)methyl]-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 5-[(benzyloxy)methyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 7.711414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.077588
• LogD (pH = 7.4): 3.9134636
• Log P: 4.0802
• 摩尔折射率: 88.3735 cm^3
• 极化性: 33.34507 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.98
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7