2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[1-(6-methylpyridin-2-yl)propyl]acetamide

• ChemBase编号: 414986
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)NC(c1nc(ccc1)C)CC
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)NC(c1cccc(n1)C)CC
• InChI: InChI=1S/C19H29N5O2/c1-5-8-12-17-22-24(19(26)23(17)7-3)13-18(25)21-15(6-2)16-11-9-10-14(4)20-16/h9-11,15H,5-8,12-13H2,1-4H3,(H,21,25)
• InChIKey: CFAAEFOGQXFGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[1-(6-methylpyridin-2-yl)propyl]acetamide
• IUPAC传统名: 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-[1-(6-methylpyridin-2-yl)propyl]acetamide
• 别名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[1-(6-methyl-2-pyridinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.269726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.468698
• LogD (pH = 7.4): 2.5386496
• Log P: 2.5396209
• 摩尔折射率: 99.8829 cm^3
• 极化性: 38.694675 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.14
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 9