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

• ChemBase编号: 405648
• 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)Cc1cc(ccc1)C)NC(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(Nc1cc(nn1Cc1cccc(c1)C)C)NCCOc1nonc1C
• InChI: InChI=1S/C18H22N6O3/c1-12-5-4-6-15(9-12)11-24-16(10-13(2)21-24)20-18(25)19-7-8-26-17-14(3)22-27-23-17/h4-6,9-10H,7-8,11H2,1-3H3,(H2,19,20,25)
• InChIKey: HPAYOMMDDUIRTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}urea
• 别名: N-[3-methyl-1-(3-methylbenzyl)-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: 13.287024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9457351
• LogD (pH = 7.4): 1.9462184
• Log P: 1.946225
• 摩尔折射率: 112.7242 cm^3
• 极化性: 37.096645 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: 2.65
• LOG S: -4.16
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7