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

• ChemBase编号: 840905
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1c(n(nc1C1COCC1)CCc1ccccc1)Cn1nnnc1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)Cn1cnnn1)CCc1ccccc1
• InChI: InChI=1S/C16H19N7O/c1-2-4-13(5-3-1)6-8-23-15(10-22-12-17-20-21-22)18-16(19-23)14-7-9-24-11-14/h1-5,12,14H,6-11H2
• InChIKey: SBEXSDKBCBHYAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4211011
• LogD (pH = 7.4): 1.4211663
• Log P: 1.4211671
• 摩尔折射率: 113.5394 cm^3
• 极化性: 33.083977 Å^3
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.38
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 6