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

• ChemBase编号: 651004
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1C)c1ccccc1)Cc1onc(n1)CC
• InChI: InChI=1S/C18H21N5O2/c1-4-16-19-17(25-21-16)12-23(5-2)18(24)15-11-14(20-22(15)3)13-9-7-6-8-10-13/h6-11H,4-5,12H2,1-3H3
• InChIKey: CBXDXIFOAYVHGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7078717
• LogD (pH = 7.4): 2.7078853
• Log P: 2.7078853
• 摩尔折射率: 107.0305 cm^3
• 极化性: 36.51472 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.55
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6