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

• ChemBase编号: 715831
• 分子式: C19H15N5O3
• 平均质量: 361.3541
• 单一同位素质量: 361.11748937
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1cc(=O)n([nH]1)c1ccccc1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H15N5O3/c25-17-11-15(23-24(17)14-9-5-2-6-10-14)18(26)20-12-16-21-22-19(27-16)13-7-3-1-4-8-13/h1-11,23H,12H2,(H,20,26)
• InChIKey: PPEPOWKFWBDIJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.042466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40411988
• LogD (pH = 7.4): -0.27256393
• Log P: 0.9230145
• 摩尔折射率: 120.3069 cm^3
• 极化性: 37.103428 Å^3
• 极化表面积: 100.36 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: 0.6
• LOG S: -2.35
• 极化表面积: 105.81 Å^2
• 可自由旋转的化学键: 5