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

• ChemBase编号: 729949
• 分子式: C15H16FN7O
• 平均质量: 329.3322432
• 单一同位素质量: 329.14003639
• SMILES: n1(c(nc(n1)C1CCOCC1)Cn1nnnc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(nc1Cn1cnnn1)C1CCOCC1
• InChI: InChI=1S/C15H16FN7O/c16-12-3-1-2-4-13(12)23-14(9-22-10-17-20-21-22)18-15(19-23)11-5-7-24-8-6-11/h1-4,10-11H,5-9H2
• InChIKey: RYLHKDOFNBKVKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-fluorophenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{[2-(2-fluorophenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl}-1,2,3,4-tetrazole
• 别名: 1-{[1-(2-fluorophenyl)-3-(tetrahydro-2H-pyran-4-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): 1.4938402
• LogD (pH = 7.4): 1.4938724
• Log P: 1.4938729
• 摩尔折射率: 98.6015 cm^3
• 极化性: 31.79119 Å^3
• 极化表面积: 83.54 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: 6
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.78
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 4