N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 737192
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(NC(=O)C2ON=C(C2)C(C)C)c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)C1ON=C(C1)C(C)C)C
• InChI: InChI=1S/C15H24N4O2/c1-5-6-7-19-14(11(4)9-16-19)17-15(20)13-8-12(10(2)3)18-21-13/h9-10,13H,5-8H2,1-4H3,(H,17,20)
• InChIKey: YISSWEFNCHURFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-3-isopropyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-isopropyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.739947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1488297
• LogD (pH = 7.4): 3.154208
• Log P: 3.154297
• 摩尔折射率: 93.0192 cm^3
• 极化性: 30.986694 Å^3
• 极化表面积: 68.51 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: 2.35
• LOG S: -3.34
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 6