2-[3-(pyridin-4-yl)-5-{[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 840355
• 分子式: C17H16N8O
• 平均质量: 348.36194
• 单一同位素质量: 348.14470717
• SMILES: n1c(nn(c1Cc1ccc(n2nnnc2)cc1)CCO)c1ccncc1
• Canonical SMILES: OCCn1nc(nc1Cc1ccc(cc1)n1cnnn1)c1ccncc1
• InChI: InChI=1S/C17H16N8O/c26-10-9-24-16(20-17(21-24)14-5-7-18-8-6-14)11-13-1-3-15(4-2-13)25-12-19-22-23-25/h1-8,12,26H,9-11H2
• InChIKey: JGGACRPPQGKTKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-4-yl)-5-{[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(pyridin-4-yl)-5-{[4-(1,2,3,4-tetrazol-1-yl)phenyl]methyl}-1,2,4-triazol-1-yl]ethanol
• 别名: 2-{3-pyridin-4-yl-5-[4-(1H-tetrazol-1-yl)benzyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.387148
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0809345
• LogD (pH = 7.4): 1.0821557
• Log P: 1.0821713
• 摩尔折射率: 119.7795 cm^3
• 极化性: 36.54324 Å^3
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.24
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 6