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

• ChemBase编号: 562563
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)c1ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)Nc1c(C)cnn1C(CC)CC
• InChI: InChI=1S/C15H22N4O2/c1-5-11(6-2)19-14(10(4)8-17-19)18-15(20)13-12(7-3)21-9-16-13/h8-9,11H,5-7H2,1-4H3,(H,18,20)
• InChIKey: KLBWBADHEQKUOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.463888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9638999
• LogD (pH = 7.4): 2.9639199
• Log P: 2.9639564
• 摩尔折射率: 93.0159 cm^3
• 极化性: 30.26304 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: 1.65
• LOG S: -2.73
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6