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

• ChemBase编号: 553227
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: c1(c(nn(c1)CC)C)NC(=O)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CCn1nc(c(c1)NC(=O)N(Cc1onc(n1)CC(C)C)C)C
• InChI: InChI=1S/C15H24N6O2/c1-6-21-8-12(11(4)18-21)16-15(22)20(5)9-14-17-13(19-23-14)7-10(2)3/h8,10H,6-7,9H2,1-5H3,(H,16,22)
• InChIKey: CWHLLMKPBXMBFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.193343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9988127
• LogD (pH = 7.4): 1.9989661
• Log P: 1.9990363
• 摩尔折射率: 100.5912 cm^3
• 极化性: 32.41616 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.78
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6