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

• ChemBase编号: 826000
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: c1(c2n(Cc3cc(c4nnn[nH]4)ccc3)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C16H15N7O/c1-2-13-9-14(24-20-13)16-17-6-7-23(16)10-11-4-3-5-12(8-11)15-18-21-22-19-15/h3-9H,2,10H2,1H3,(H,18,19,21,22)
• InChIKey: JWGJMNNBTAQUEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.418576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1279588
• LogD (pH = 7.4): 0.6261827
• Log P: 1.6185519
• 摩尔折射率: 111.5238 cm^3
• 极化性: 33.70772 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.69
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 5