1-[3-(oxan-4-yl)-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H-1,2,4-triazol-5-yl]ethan-1-ol

• ChemBase编号: 714198
• 分子式: C14H17N7O2
• 平均质量: 315.33048
• 单一同位素质量: 315.14437282
• SMILES: n1(c(nc(n1)C1CCOCC1)C(O)C)c1nn2c(nnc2)cc1
• Canonical SMILES: CC(c1nc(nn1c1ccc2n(n1)cnn2)C1CCOCC1)O
• InChI: InChI=1S/C14H17N7O2/c1-9(22)14-16-13(10-4-6-23-7-5-10)19-21(14)12-3-2-11-17-15-8-20(11)18-12/h2-3,8-10,22H,4-7H2,1H3
• InChIKey: NMWQSCNCZPIEQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(oxan-4-yl)-1-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1H-1,2,4-triazol-5-yl]ethan-1-ol
• IUPAC传统名: 1-[5-(oxan-4-yl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}-1,2,4-triazol-3-yl]ethanol
• 别名: 1-[3-(tetrahydro-2H-pyran-4-yl)-1-[1,2,4]triazolo[4,3-b]pyridazin-6-yl-1H-1,2,4-triazol-5-yl]ethanol

理论计算性质

JChem

• Acid pKa: 13.648264
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.35734147
• LogD (pH = 7.4): 0.35740182
• Log P: 0.35740283
• 摩尔折射率: 95.851 cm^3
• 极化性: 30.539852 Å^3
• 极化表面积: 103.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.17
• 极化表面积: 103.25 Å^2
• 可自由旋转的化学键: 3