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

• ChemBase编号: 494457
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)C1(ON=C(C1)C)C
• Canonical SMILES: CCC(n1nc(cc1NC(=O)C1(C)ON=C(C1)C)C)CC
• InChI: InChI=1S/C15H24N4O2/c1-6-12(7-2)19-13(8-10(3)17-19)16-14(20)15(5)9-11(4)18-21-15/h8,12H,6-7,9H2,1-5H3,(H,16,20)
• InChIKey: BEAIOJUOCODVHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.672425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4454303
• LogD (pH = 7.4): 2.4558814
• Log P: 2.4560184
• 摩尔折射率: 92.4232 cm^3
• 极化性: 30.98361 Å^3
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.89
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 5