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

• ChemBase编号: 824920
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C15H22N4O2/c1-4-5-19-10-12(9-17-19)8-16-15(20)14-7-13(18-21-14)6-11(2)3/h7,9-11H,4-6,8H2,1-3H3,(H,16,20)
• InChIKey: LGFSKZHKUNHHCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.356082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9271896
• LogD (pH = 7.4): 1.9272225
• Log P: 1.927266
• 摩尔折射率: 92.5092 cm^3
• 极化性: 30.155794 Å^3
• 极化表面积: 72.95 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: 1
• Log P: 1.49
• LOG S: -2.59
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7