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

• ChemBase编号: 544325
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1[nH]n(c(=O)c1)c1ccccc1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C17H19N5O3/c1-11(2)16-18-14(20-25-16)10-21(3)17(24)13-9-15(23)22(19-13)12-7-5-4-6-8-12/h4-9,11,19H,10H2,1-3H3
• InChIKey: ATQNPYYTOPUAHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.0075455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4787569
• LogD (pH = 7.4): 0.7154866
• Log P: 2.036881
• 摩尔折射率: 103.6183 cm^3
• 极化性: 34.15469 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: 0.77
• LOG S: -2.35
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 5