N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 602818
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1nonc1C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1nonc1C
• InChI: InChI=1S/C12H17N5O2/c1-7-5-9(3)17(14-7)6-8(2)13-12(18)11-10(4)15-19-16-11/h5,8H,6H2,1-4H3,(H,13,18)
• InChIKey: MEZKVYZIWMUMTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.811199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1277534
• LogD (pH = 7.4): 0.13066305
• Log P: 0.1307154
• 摩尔折射率: 81.7756 cm^3
• 极化性: 25.598541 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.33
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4