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

• ChemBase编号: 444125
• 分子式: C14H22N6O3
• 平均质量: 322.36288
• 单一同位素质量: 322.17533859
• SMILES: c1(n(nc(c1)C)CC(C)C)NC(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)Nc1cc(nn1CC(C)C)C
• InChI: InChI=1S/C14H22N6O3/c1-9(2)7-20-12(5-10(3)18-20)17-14(21)15-6-11-16-13(8-22-4)23-19-11/h5,9H,6-8H2,1-4H3,(H2,15,17,21)
• InChIKey: HWPXZGKXYTZBQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.294504
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0052866
• LogD (pH = 7.4): 1.0058182
• Log P: 1.0058255
• 摩尔折射率: 96.6203 cm^3
• 极化性: 31.400593 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: 1.14
• LOG S: -2.52
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7