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

• ChemBase编号: 441828
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCc1nc(no1)c1ccccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H17N5O2/c1-3-21-13(9-11(2)19-21)16(22)17-10-14-18-15(20-23-14)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,17,22)
• InChIKey: GTMVWNLTFLSAHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.971426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8232132
• LogD (pH = 7.4): 1.8233271
• Log P: 1.8233286
• 摩尔折射率: 108.1209 cm^3
• 极化性: 32.181183 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -4.45
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4