2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide

• ChemBase编号: 757360
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)N(Cc1ncc(cc1)CC)C)CC
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Cn1nc(n(c1=O)CC)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O2/c1-4-16-11-12-18(22-13-16)14-24(3)19(27)15-26-21(28)25(5-2)20(23-26)17-9-7-6-8-10-17/h6-13H,4-5,14-15H2,1-3H3
• InChIKey: MDIGGTDIOQFNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(4-ethyl-5-oxo-3-phenyl-1,2,4-triazol-1-yl)-N-[(5-ethylpyridin-2-yl)methyl]-N-methylacetamide
• 别名: 2-(4-ethyl-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.548053
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.714267
• LogD (pH = 7.4): 2.762478
• Log P: 2.7631316
• 摩尔折射率: 107.654 cm^3
• 极化性: 40.89903 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.37
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 7