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

• ChemBase编号: 790682
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(C(=O)N(C(c2c([nH]nc2C)C)C)C)noc(c1)C(C)C
• Canonical SMILES: CC(c1onc(c1)C(=O)N(C(c1c(C)n[nH]c1C)C)C)C
• InChI: InChI=1S/C15H22N4O2/c1-8(2)13-7-12(18-21-13)15(20)19(6)11(5)14-9(3)16-17-10(14)4/h7-8,11H,1-6H3,(H,16,17)
• InChIKey: OMYKJGMCCMTHNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8821446
• LogD (pH = 7.4): 1.8848199
• Log P: 1.8848541
• 摩尔折射率: 82.6051 cm^3
• 极化性: 30.081816 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.98
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4