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

• ChemBase编号: 562796
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1=C(CC(O1)C(=O)NCc1cc(n2nccc2)ccc1)C(C)C
• Canonical SMILES: O=C(C1ON=C(C1)C(C)C)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H20N4O2/c1-12(2)15-10-16(23-20-15)17(22)18-11-13-5-3-6-14(9-13)21-8-4-7-19-21/h3-9,12,16H,10-11H2,1-2H3,(H,18,22)
• InChIKey: FVFUNLHTBUDTLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-isopropyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: 3-isopropyl-N-[3-(1H-pyrazol-1-yl)benzyl]-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.952823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.58448
• LogD (pH = 7.4): 2.5924463
• Log P: 2.5925488
• 摩尔折射率: 87.3636 cm^3
• 极化性: 34.031544 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: 2.21
• LOG S: -3.37
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 5