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

• ChemBase编号: 533647
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H18N4O2/c1-3-13(15-9-10-18-21(15)2)19-17(22)14-11-16(23-20-14)12-7-5-4-6-8-12/h4-11,13H,3H2,1-2H3,(H,19,22)
• InChIKey: YZASGLMJPKLHNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(2-methylpyrazol-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5-phenylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.847328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3765137
• LogD (pH = 7.4): 2.3766134
• Log P: 2.376616
• 摩尔折射率: 98.4531 cm^3
• 极化性: 33.791576 Å^3
• 极化表面积: 72.95 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: 1.54
• LOG S: -2.78
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5