5-oxo-1-phenyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 651034
• 分子式: C19H16N6O3
• 平均质量: 376.36874
• 单一同位素质量: 376.1283884
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H16N6O3/c26-17-12-15(23-25(17)13-6-2-1-3-7-13)19(27)21-11-9-16-22-18(24-28-16)14-8-4-5-10-20-14/h1-8,10,12,23H,9,11H2,(H,21,27)
• InChIKey: RRLHNTPDDGHQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-phenyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-oxo-1-phenyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 5-oxo-1-phenyl-N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.0560346
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2756436
• LogD (pH = 7.4): 0.48584384
• Log P: 1.8031285
• 摩尔折射率: 122.4774 cm^3
• 极化性: 38.0775 Å^3
• 极化表面积: 113.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.64
• 极化表面积: 118.7 Å^2
• 可自由旋转的化学键: 6