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

• ChemBase编号: 451774
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C1(C(=O)N(Cc2cn(nc2)C)C(C)C)ON=C(C1)C(C)C
• Canonical SMILES: CC(N(C(=O)C1ON=C(C1)C(C)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C15H24N4O2/c1-10(2)13-6-14(21-17-13)15(20)19(11(3)4)9-12-7-16-18(5)8-12/h7-8,10-11,14H,6,9H2,1-5H3
• InChIKey: HRPYNOSDAHBMKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.319931
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9232119
• LogD (pH = 7.4): 1.9315423
• Log P: 1.9316494
• 摩尔折射率: 91.9694 cm^3
• 极化性: 31.068033 Å^3
• 极化表面积: 59.72 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: 0
• Log P: 1.43
• LOG S: -2.55
• 极化表面积: 59.72 Å^2
• 可自由旋转的化学键: 5