N'-(5-methyl-1,2-oxazol-3-yl)-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]ethanediamide

• ChemBase编号: 440161
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)C(=O)Nc1noc(c1)C
• Canonical SMILES: CCC(n1ncc(c1NC(=O)C(=O)Nc1noc(c1)C)C)CC
• InChI: InChI=1S/C15H21N5O3/c1-5-11(6-2)20-13(9(3)8-16-20)18-15(22)14(21)17-12-7-10(4)23-19-12/h7-8,11H,5-6H2,1-4H3,(H,18,22)(H,17,19,21)
• InChIKey: NWMNKTZBANUENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(5-methyl-1,2-oxazol-3-yl)-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]ethanediamide
• IUPAC传统名: N'-(5-methyl-1,2-oxazol-3-yl)-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]ethanediamide
• 别名: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-N'-(5-methylisoxazol-3-yl)ethanediamide

理论计算性质

JChem

• Acid pKa: 10.206437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6123564
• LogD (pH = 7.4): 2.6117723
• Log P: 2.6124167
• 摩尔折射率: 99.3117 cm^3
• 极化性: 31.543867 Å^3
• 极化表面积: 102.05 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: 5
• 质子供体: 2
• Log P: -0.002
• LOG S: -2.84
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 6