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

• ChemBase编号: 502377
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCc1noc(c1)C(C)C
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCc1noc(c1)C(C)C
• InChI: InChI=1S/C17H18N4O2/c1-11(2)15-8-13(21-23-15)9-18-17(22)14-10-19-20-16(14)12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: HTMPAPKDWKQTAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.915191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6423242
• LogD (pH = 7.4): 2.6410542
• Log P: 2.6423688
• 摩尔折射率: 88.1624 cm^3
• 极化性: 33.782818 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 2.61
• LOG S: -3.69
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5