5-ethyl-2-{1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1H-imidazol-2-yl}pyridine

• ChemBase编号: 481664
• 分子式: C17H15N7O
• 平均质量: 333.3473
• 单一同位素质量: 333.13380814
• SMILES: c1(n(c2ccc(Oc3nnn[nH]3)cc2)ccn1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nccn1c1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C17H15N7O/c1-2-12-3-8-15(19-11-12)16-18-9-10-24(16)13-4-6-14(7-5-13)25-17-20-22-23-21-17/h3-11H,2H2,1H3,(H,20,21,22,23)
• InChIKey: DZXGGHJNVWEADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 5-ethyl-2-{1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]imidazol-2-yl}pyridine
• 别名: 5-ethyl-2-{1-[4-(1H-tetrazol-5-yloxy)phenyl]-1H-imidazol-2-yl}pyridine

理论计算性质

JChem

• Acid pKa: 1.6503581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7173518
• LogD (pH = 7.4): 1.7159498
• Log P: 2.0939996
• 摩尔折射率: 114.196 cm^3
• 极化性: 35.78908 Å^3
• 极化表面积: 94.4 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: 3.41
• LOG S: -4.54
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5