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

• ChemBase编号: 661445
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(noc(c1)CCC)C(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H22N4O2/c1-4-6-12-9-14(19-21-12)15(20)16-8-5-7-13-10(2)17-18-11(13)3/h9H,4-8H2,1-3H3,(H,16,20)(H,17,18)
• InChIKey: JJJBCGGUMAZSMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.415279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0539837
• LogD (pH = 7.4): 2.0573814
• Log P: 2.0574288
• 摩尔折射率: 82.775 cm^3
• 极化性: 30.084389 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: 1.89
• LOG S: -2.93
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 7