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

• ChemBase编号: 503536
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(Nc1cc(nn1C1CCCCC1)C)NCCOc1nonc1C
• InChI: InChI=1S/C16H24N6O3/c1-11-10-14(22(19-11)13-6-4-3-5-7-13)18-16(23)17-8-9-24-15-12(2)20-25-21-15/h10,13H,3-9H2,1-2H3,(H2,17,18,23)
• InChIKey: QEDBSVHAMHNVNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.295854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5070965
• LogD (pH = 7.4): 1.5075942
• Log P: 1.507601
• 摩尔折射率: 104.0846 cm^3
• 极化性: 34.263523 Å^3
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.99
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 6