1-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 862665
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)NCc1nc(on1)CCOC
• Canonical SMILES: COCCc1onc(n1)CNC(=O)Nc1cc(nn1c1ccccc1C)C
• InChI: InChI=1S/C18H22N6O3/c1-12-6-4-5-7-14(12)24-16(10-13(2)22-24)21-18(25)19-11-15-20-17(27-23-15)8-9-26-3/h4-7,10H,8-9,11H2,1-3H3,(H2,19,21,25)
• InChIKey: PMEYCPLIIZATSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.983354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1238666
• LogD (pH = 7.4): 2.1240911
• Log P: 2.124095
• 摩尔折射率: 102.075 cm^3
• 极化性: 37.829323 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: 2.3
• LOG S: -3.87
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7