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

• ChemBase编号: 553187
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)c1nn(c(c1)c1cccs1)C)C
• InChI: InChI=1S/C15H17N5O2S/c1-4-14-16-13(18-22-14)9-19(2)15(21)10-8-11(20(3)17-10)12-6-5-7-23-12/h5-8H,4,9H2,1-3H3
• InChIKey: LJYHADACXMYHCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9977316
• LogD (pH = 7.4): 1.997732
• Log P: 1.997732
• 摩尔折射率: 99.1718 cm^3
• 极化性: 33.377964 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.05
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5