1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}urea

• ChemBase编号: 495593
• 分子式: C15H18N8O2
• 平均质量: 342.35582
• 单一同位素质量: 342.15527186
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)NCc1nc(no1)c1ncccn1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)NCc1onc(n1)c1ncccn1)C
• InChI: InChI=1S/C15H18N8O2/c1-4-23-10(3)12(9(2)21-23)20-15(24)18-8-11-19-14(22-25-11)13-16-6-5-7-17-13/h5-7H,4,8H2,1-3H3,(H2,18,20,24)
• InChIKey: UUPVHDLHAUGROH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}urea
• IUPAC传统名: 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}urea
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N'-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.37816
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1583408
• LogD (pH = 7.4): 1.1589761
• Log P: 1.1590289
• 摩尔折射率: 124.7936 cm^3
• 极化性: 32.94958 Å^3
• 极化表面积: 123.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.5
• 极化表面积: 123.65 Å^2
• 可自由旋转的化学键: 5