3-{[1-methyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 671362
• 分子式: C12H13N5O2
• 平均质量: 259.26392
• 单一同位素质量: 259.10692468
• SMILES: n1c(n(nc1c1ccncc1)C)CN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1Cc1nc(nn1C)c1ccncc1
• InChI: InChI=1S/C12H13N5O2/c1-16-10(8-17-6-7-19-12(17)18)14-11(15-16)9-2-4-13-5-3-9/h2-5H,6-8H2,1H3
• InChIKey: AKSXAOLPYZTYNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-methyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{[2-methyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]methyl}-1,3-oxazolidin-2-one
• 别名: 3-[(1-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-1,3-oxazolidin-2-one

理论计算性质

Provided by Chembridge

• LOG S: -2.64
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 0.28

JChem

• 摩尔折射率: 89.1852 cm^3
• 极化性: 25.970808 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63881016
• LogD (pH = 7.4): 0.639937
• Log P: 0.63995135