N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 768027
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1noc(c1)CC(C)C
• InChI: InChI=1S/C15H22N4O2/c1-4-5-11-8-14(18-17-11)15(20)16-9-12-7-13(21-19-12)6-10(2)3/h7-8,10H,4-6,9H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: MFYDHKCRYOEMJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[(5-isobutyl-3-isoxazolyl)methyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.791939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1722357
• LogD (pH = 7.4): 2.1706676
• Log P: 2.1723838
• 摩尔折射率: 81.7731 cm^3
• 极化性: 30.156685 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.83
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7