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

• ChemBase编号: 599539
• 分子式: C15H18N6O3
• 平均质量: 330.34182
• 单一同位素质量: 330.14403847
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)NCc1nc(on1)c1occc1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)NCc1noc(n1)c1ccco1)C
• InChI: InChI=1S/C15H18N6O3/c1-4-10-9(2)13(21(3)19-10)18-15(22)16-8-12-17-14(24-20-12)11-6-5-7-23-11/h5-7H,4,8H2,1-3H3,(H2,16,18,22)
• InChIKey: FYWGWVONGNBHCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.895261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0588136
• LogD (pH = 7.4): 2.0592089
• Log P: 2.059214
• 摩尔折射率: 109.1426 cm^3
• 极化性: 32.246895 Å^3
• 极化表面积: 111.01 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: 6
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.2
• 极化表面积: 111.01 Å^2
• 可自由旋转的化学键: 5