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

• ChemBase编号: 471785
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1n(C)nc(c1C)c1ccccc1
• InChI: InChI=1S/C18H22N6O3/c1-12-16(13-7-5-4-6-8-13)22-24(2)17(12)21-18(25)19-10-9-15-20-14(11-26-3)23-27-15/h4-8H,9-11H2,1-3H3,(H2,19,21,25)
• InChIKey: SUILSKKADYVOJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.877139
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.315797
• LogD (pH = 7.4): 2.315858
• Log P: 2.3158586
• 摩尔折射率: 112.7894 cm^3
• 极化性: 38.563972 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: 1.8
• LOG S: -3.44
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7