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

• ChemBase编号: 650319
• 分子式: C15H12N6O3
• 平均质量: 324.29418
• 单一同位素质量: 324.09708827
• SMILES: c1(n(c2ccc(Oc3nnn[nH]3)cc2)ccn1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nccn1c1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C15H12N6O3/c22-9-12-5-6-13(23-12)14-16-7-8-21(14)10-1-3-11(4-2-10)24-15-17-19-20-18-15/h1-8,22H,9H2,(H,17,18,19,20)
• InChIKey: BSKPHCBQGIQYFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.658377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23932578
• LogD (pH = 7.4): -0.19790192
• Log P: -0.72613436
• 摩尔折射率: 106.167 cm^3
• 极化性: 32.447186 Å^3
• 极化表面积: 114.88 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: 7
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.51
• 极化表面积: 114.88 Å^2
• 可自由旋转的化学键: 5