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

• ChemBase编号: 419554
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n([nH]1)c1ccccc1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H17N5O3/c1-24(13-17-21-19(23-28-17)14-8-4-2-5-9-14)20(27)16-12-18(26)25(22-16)15-10-6-3-7-11-15/h2-12,22H,13H2,1H3
• InChIKey: SDEDBPJKIPHHEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.006734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1359484
• LogD (pH = 7.4): 1.3731295
• Log P: 2.6945891
• 摩尔折射率: 125.2036 cm^3
• 极化性: 38.938675 Å^3
• 极化表面积: 91.57 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: 1
• Log P: 2.41
• LOG S: -4.0
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 5