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

• ChemBase编号: 623225
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N4O3/c1-12-7-8-17(26-12)15-9-16(23-22-15)18(24)20-10-14-11-25-19(21-14)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,20,24)(H,22,23)
• InChIKey: XETZGSCUDBCHAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylfuran-2-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylfuran-2-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-furyl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.6899185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3369617
• LogD (pH = 7.4): 2.316057
• Log P: 2.3372376
• 摩尔折射率: 105.8042 cm^3
• 极化性: 37.256046 Å^3
• 极化表面积: 96.95 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: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.74
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 5