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

• ChemBase编号: 708039
• 分子式: C12H18N6O4
• 平均质量: 310.30912
• 单一同位素质量: 310.13895309
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)Nc1c(OC)nn(c1C)C
• InChI: InChI=1S/C12H18N6O4/c1-7-10(11(21-4)16-18(7)2)15-12(19)13-5-8-14-9(6-20-3)22-17-8/h5-6H2,1-4H3,(H2,13,15,19)
• InChIKey: OCTHGJGSQQYBID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.390995
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19303063
• LogD (pH = 7.4): 0.19261584
• Log P: 0.19304372
• 摩尔折射率: 90.9577 cm^3
• 极化性: 28.500328 Å^3
• 极化表面积: 116.33 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: 7
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.51
• 极化表面积: 116.33 Å^2
• 可自由旋转的化学键: 6