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

• ChemBase编号: 694651
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(C(=O)N(Cc2nc(on2)C)CC)c(n[nH]c1)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1c[nH]nc1c1ccccc1)Cc1noc(n1)C
• InChI: InChI=1S/C16H17N5O2/c1-3-21(10-14-18-11(2)23-20-14)16(22)13-9-17-19-15(13)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,17,19)
• InChIKey: UXVTYZOPZFVCBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.768481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1476722
• LogD (pH = 7.4): 2.1475165
• Log P: 2.147701
• 摩尔折射率: 87.3101 cm^3
• 极化性: 32.916393 Å^3
• 极化表面积: 87.91 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: 1.78
• LOG S: -2.99
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5