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

• ChemBase编号: 426467
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(=O)n(nc1CCC)c1cc(ccc1)C)CC(=O)NCCc1ncccc1
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)NCCc1ccccn1)c1cccc(c1)C
• InChI: InChI=1S/C21H25N5O2/c1-3-7-19-24-26(18-10-6-8-16(2)14-18)21(28)25(19)15-20(27)23-13-11-17-9-4-5-12-22-17/h4-6,8-10,12,14H,3,7,11,13,15H2,1-2H3,(H,23,27)
• InChIKey: UATZHCWPQPNQHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.167611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.879983
• LogD (pH = 7.4): 2.9233954
• Log P: 2.9239802
• 摩尔折射率: 106.4421 cm^3
• 极化性: 40.894524 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.94
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 8