3-(dimethyl-1,2-oxazol-4-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]propanamide

• ChemBase编号: 557651
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: n1(c(cc(n1)C)CNC(=O)CCc1c(onc1C)C)C
• Canonical SMILES: O=C(NCc1cc(nn1C)C)CCc1c(C)noc1C
• InChI: InChI=1S/C14H20N4O2/c1-9-7-12(18(4)16-9)8-15-14(19)6-5-13-10(2)17-20-11(13)3/h7H,5-6,8H2,1-4H3,(H,15,19)
• InChIKey: UGXKKURMQSDNIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.8125725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37057582
• LogD (pH = 7.4): 0.3714662
• Log P: 0.37147757
• 摩尔折射率: 87.8537 cm^3
• 极化性: 28.37015 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.58
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5