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

• ChemBase编号: 764825
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)N(Cc1nc(no1)CCC)C
• Canonical SMILES: CCCc1noc(n1)CN(C(=O)Nc1cc(nn1Cc1cccc(c1)C)C)C
• InChI: InChI=1S/C20H26N6O2/c1-5-7-17-21-19(28-24-17)13-25(4)20(27)22-18-11-15(3)23-26(18)12-16-9-6-8-14(2)10-16/h6,8-11H,5,7,12-13H2,1-4H3,(H,22,27)
• InChIKey: LIONSELNOUTPCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5414588
• LogD (pH = 7.4): 3.5419385
• Log P: 3.5419455
• 摩尔折射率: 120.2011 cm^3
• 极化性: 40.04636 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.46
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7