2-[3-methyl-1-(3-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide

• ChemBase编号: 476311
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(=O)n(nc1C)c1cc(ccc1)C)CC(=O)NCCNc1ncccc1C
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1cccc(c1)C)NCCNc1ncccc1C
• InChI: InChI=1S/C20H24N6O2/c1-14-6-4-8-17(12-14)26-20(28)25(16(3)24-26)13-18(27)21-10-11-23-19-15(2)7-5-9-22-19/h4-9,12H,10-11,13H2,1-3H3,(H,21,27)(H,22,23)
• InChIKey: UWMLCACLJHSZQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.159039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.865447
• LogD (pH = 7.4): 1.9478247
• Log P: 2.118296
• 摩尔折射率: 108.0619 cm^3
• 极化性: 40.129696 Å^3
• 极化表面积: 89.93 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: 2
• Log P: 2.23
• LOG S: -3.88
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 7