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

• ChemBase编号: 389589
• 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)CC(=O)NCCNc1c(cncc1)C)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)NCCNc1ccncc1C
• InChI: InChI=1S/C20H24N6O2/c1-15-12-21-9-8-18(15)22-10-11-23-19(27)14-26-20(28)25(16(2)24-26)13-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,22)(H,23,27)
• InChIKey: DAYDRNNTZQZIQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.091492
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09234835
• LogD (pH = 7.4): 0.144726
• Log P: 1.0769316
• 摩尔折射率: 107.5422 cm^3
• 极化性: 40.220043 Å^3
• 极化表面积: 89.93 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: 2
• Log P: -0.04
• LOG S: -3.25
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 8