3-(2-{[(3-methyl-1H-pyrazol-5-yl)methyl]amino}phenyl)-1,3-oxazolidin-2-one

• ChemBase编号: 552565
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: N1(C(=O)OCC1)c1c(NCc2[nH]nc(c2)C)cccc1
• Canonical SMILES: O=C1OCCN1c1ccccc1NCc1[nH]nc(c1)C
• InChI: InChI=1S/C14H16N4O2/c1-10-8-11(17-16-10)9-15-12-4-2-3-5-13(12)18-6-7-20-14(18)19/h2-5,8,15H,6-7,9H2,1H3,(H,16,17)
• InChIKey: IQPZYGMVDKLNIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.606581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0740677
• LogD (pH = 7.4): 1.0755757
• Log P: 1.075595
• 摩尔折射率: 76.6543 cm^3
• 极化性: 28.172882 Å^3
• 极化表面积: 70.25 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: 3
• 质子供体: 2
• Log P: 0.76
• LOG S: -1.83
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4