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

• ChemBase编号: 687174
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: n1(c(ncc1)C1COCC1)Cc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: C1OCC(C1)c1nccn1Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C15H16N6O/c1-2-11(8-12(3-1)14-17-19-20-18-14)9-21-6-5-16-15(21)13-4-7-22-10-13/h1-3,5-6,8,13H,4,7,9-10H2,(H,17,18,19,20)
• InChIKey: MVKVOSLZJYWMAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.291119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63168496
• LogD (pH = 7.4): -0.34175295
• Log P: -0.68623686
• 摩尔折射率: 94.3207 cm^3
• 极化性: 31.08988 Å^3
• 极化表面积: 81.51 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: 1
• Log P: 0.84
• LOG S: -2.08
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4