2-{[1-ethyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-2H-1,2,3-benzotriazole

• ChemBase编号: 820047
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: n1(nc2c(n1)cccc2)Cc1nc(nn1CC)C1COCC1
• Canonical SMILES: CCn1nc(nc1Cn1nc2c(n1)cccc2)C1COCC1
• InChI: InChI=1S/C15H18N6O/c1-2-20-14(16-15(19-20)11-7-8-22-10-11)9-21-17-12-5-3-4-6-13(12)18-21/h3-6,11H,2,7-10H2,1H3
• InChIKey: VZZQNEXCEDSOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-ethyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-2H-1,2,3-benzotriazole
• IUPAC传统名: 2-{[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]methyl}-1,2,3-benzotriazole
• 别名: 2-{[1-ethyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-2H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0581348
• LogD (pH = 7.4): 2.0581806
• Log P: 2.058181
• 摩尔折射率: 104.982 cm^3
• 极化性: 31.899364 Å^3
• 极化表面积: 70.65 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: 1.71
• LOG S: -2.84
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 4