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

• ChemBase编号: 849366
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(C(=O)N(Cc2oc(nn2)c2ccccc2)C)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C16H17N5O2/c1-3-21-13(9-10-17-21)16(22)20(2)11-14-18-19-15(23-14)12-7-5-4-6-8-12/h4-10H,3,11H2,1-2H3
• InChIKey: KGKCTPHSWLPACU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 108.4261 cm^3
• 极化性: 32.261063 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.779743
• LogD (pH = 7.4): 0.7797567
• Log P: 0.7797569

Provided by Chembridge

• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: -0.8
• LOG S: -2.1