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

• ChemBase编号: 697215
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(noc(c1)c1ccccc1)C(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: O=C(c1noc(c1)c1ccccc1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H20N4O2/c24-19(16-13-18(25-22-16)15-5-2-1-3-6-15)20-10-4-12-23-17(9-11-21-23)14-7-8-14/h1-3,5-6,9,11,13-14H,4,7-8,10,12H2,(H,20,24)
• InChIKey: DQVPUUMCZPSRAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.750005
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2777681
• LogD (pH = 7.4): 2.2780504
• Log P: 2.2780557
• 摩尔折射率: 106.3177 cm^3
• 极化性: 36.749714 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: 2.16
• LOG S: -3.5
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7