N-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)benzamide

• ChemBase编号: 471768
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(NC(=O)c2ccc(CN(C(c3ncccc3)C)C)cc2)ncnn1CC
• Canonical SMILES: CCn1ncnc1NC(=O)c1ccc(cc1)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C20H24N6O/c1-4-26-20(22-14-23-26)24-19(27)17-10-8-16(9-11-17)13-25(3)15(2)18-7-5-6-12-21-18/h5-12,14-15H,4,13H2,1-3H3,(H,22,23,24,27)
• InChIKey: QZZOYYJYKHDVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)benzamide
• IUPAC传统名: N-(2-ethyl-1,2,4-triazol-3-yl)-4-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)benzamide
• 别名: N-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-{[methyl(1-pyridin-2-ylethyl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.708665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2363473
• LogD (pH = 7.4): 2.7302384
• Log P: 2.9459627
• 摩尔折射率: 118.861 cm^3
• 极化性: 40.050056 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7