N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-hydroxy-N-methyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 826881
• 分子式: C12H16N4O3
• 平均质量: 264.28044
• 单一同位素质量: 264.12224039
• SMILES: c1(cc(no1)O)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: Oc1noc(c1)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C12H16N4O3/c1-7-9(8(2)14-13-7)4-5-16(3)12(18)10-6-11(17)15-19-10/h6H,4-5H2,1-3H3,(H,13,14)(H,15,17)
• InChIKey: MOTUIQRGTCBQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-hydroxy-N-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-hydroxy-N-methyl-1,2-oxazole-5-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-hydroxy-N-methylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.4739795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17799628
• LogD (pH = 7.4): -1.1420201
• Log P: 0.49492678
• 摩尔折射率: 71.3399 cm^3
• 极化性: 25.32442 Å^3
• 极化表面积: 95.25 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: 2
• Log P: -0.18
• LOG S: -2.28
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4