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

• ChemBase编号: 363377
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: n1(nc(cc1C)C)C(C(=O)NCc1noc(c1)C)C
• Canonical SMILES: Cc1onc(c1)CNC(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C13H18N4O2/c1-8-5-9(2)17(15-8)11(4)13(18)14-7-12-6-10(3)19-16-12/h5-6,11H,7H2,1-4H3,(H,14,18)
• InChIKey: ZCRIITVBBPHGCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.751557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.56321347
• LogD (pH = 7.4): 0.56553864
• Log P: 0.5655701
• 摩尔折射率: 82.6821 cm^3
• 极化性: 26.6177 Å^3
• 极化表面积: 72.95 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.42
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4