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

• ChemBase编号: 530400
• 分子式: C14H22N6O3
• 平均质量: 322.36288
• 单一同位素质量: 322.17533859
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)NCCOc1nonc1C
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)NCCOc1nonc1C)C
• InChI: InChI=1S/C14H22N6O3/c1-5-7-20-11(4)12(9(2)17-20)16-14(21)15-6-8-22-13-10(3)18-23-19-13/h5-8H2,1-4H3,(H2,15,16,21)
• InChIKey: QKIBOYYWZREIII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.402765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69724685
• LogD (pH = 7.4): 0.6978816
• Log P: 0.6979312
• 摩尔折射率: 98.2394 cm^3
• 极化性: 31.248035 Å^3
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7
• 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: -3.14
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7