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

• ChemBase编号: 760778
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)c1ccccc1)Cc1noc(n1)C
• InChI: InChI=1S/C16H17N5O2/c1-3-21(10-15-17-11(2)23-20-15)16(22)14-9-13(18-19-14)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,18,19)
• InChIKey: OMCZJHDXWUJIKG-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]-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-phenyl-1H-pyrazole-3-carboxamide
• 别名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-phenyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.032327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0233147
• LogD (pH = 7.4): 2.0223455
• Log P: 2.0233285
• 摩尔折射率: 87.1876 cm^3
• 极化性: 32.91214 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