3-(2-methylpropyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 687497
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)NC(Cn2nccc2)c2ccccc2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(c1ccccc1)Cn1cccn1)C
• InChI: InChI=1S/C19H22N4O2/c1-14(2)11-16-12-18(25-22-16)19(24)21-17(13-23-10-6-9-20-23)15-7-4-3-5-8-15/h3-10,12,14,17H,11,13H2,1-2H3,(H,21,24)
• InChIKey: BORBQHCDUXOGKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-(2-methylpropyl)-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.564039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9092915
• LogD (pH = 7.4): 2.9093955
• Log P: 2.9094236
• 摩尔折射率: 106.9958 cm^3
• 极化性: 36.12153 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.08
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7