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

• ChemBase编号: 701404
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(noc(c1)C(C)C)C(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H20N4O2/c1-13(2)17-10-16(21-24-17)18(23)19-11-14-6-3-4-7-15(14)12-22-9-5-8-20-22/h3-10,13H,11-12H2,1-2H3,(H,19,23)
• InChIKey: NNLWJMKXTSQYDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.36636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7616975
• LogD (pH = 7.4): 2.761815
• Log P: 2.7618208
• 摩尔折射率: 103.377 cm^3
• 极化性: 34.204227 Å^3
• 极化表面积: 72.95 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: 1.88
• LOG S: -3.17
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6