3-{[3-(oxan-4-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 695444
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: n1n(c(nc1C1CCOCC1)CC1C=CS(=O)(=O)C1)c1cnccc1
• Canonical SMILES: O=S1(=O)C=CC(C1)Cc1nc(nn1c1cccnc1)C1CCOCC1
• InChI: InChI=1S/C17H20N4O3S/c22-25(23)9-5-13(12-25)10-16-19-17(14-3-7-24-8-4-14)20-21(16)15-2-1-6-18-11-15/h1-2,5-6,9,11,13-14H,3-4,7-8,10,12H2
• InChIKey: NCUDIJPMLORCFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(oxan-4-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{[5-(oxan-4-yl)-2-(pyridin-3-yl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 3-[5-[(1,1-dioxido-2,3-dihydro-3-thienyl)methyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• Acid pKa: 15.428748
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.30589283
• LogD (pH = 7.4): 0.38839844
• Log P: 0.38958555
• 摩尔折射率: 95.2755 cm^3
• 极化性: 37.156624 Å^3
• 极化表面积: 86.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.1
• LOG S: -3.05
• 极化表面积: 86.97 Å^2
• 可自由旋转的化学键: 4