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

• ChemBase编号: 587631
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)c1noc(c1)CCC)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NC(c1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C16H24N4O2/c1-6-8-13-9-14(19-22-13)16(21)17-10(3)15-11(4)18-20(7-2)12(15)5/h9-10H,6-8H2,1-5H3,(H,17,21)
• InChIKey: IGOGGFWSIGOHON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.423891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.219389
• LogD (pH = 7.4): 2.2212307
• Log P: 2.221258
• 摩尔折射率: 97.8024 cm^3
• 极化性: 31.837755 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.2
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6