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

• ChemBase编号: 527010
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(n(nnn1)c1ccccc1)Cn1c(ncc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1nccn1Cc1nnnn1c1ccccc1
• InChI: InChI=1S/C15H16N6O/c1-2-4-13(5-3-1)21-14(17-18-19-21)10-20-8-7-16-15(20)12-6-9-22-11-12/h1-5,7-8,12H,6,9-11H2
• InChIKey: UNPRILPFDVQTHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29517844
• LogD (pH = 7.4): 1.0903549
• Log P: 1.168925
• 摩尔折射率: 83.2204 cm^3
• 极化性: 31.085472 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: 0.97
• LOG S: -2.19
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 4