4-(2-ethoxyphenyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}piperazine-1-carboxamide

• ChemBase编号: 670000
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12n(cnn2)cccc1NC(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)Nc1cccn2c1nnc2
• InChI: InChI=1S/C19H22N6O2/c1-2-27-17-8-4-3-7-16(17)23-10-12-24(13-11-23)19(26)21-15-6-5-9-25-14-20-22-18(15)25/h3-9,14H,2,10-13H2,1H3,(H,21,26)
• InChIKey: KSOWZCIUANQFKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethoxyphenyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}piperazine-1-carboxamide
• IUPAC传统名: 4-(2-ethoxyphenyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}piperazine-1-carboxamide
• 别名: 4-(2-ethoxyphenyl)-N-[1,2,4]triazolo[4,3-a]pyridin-8-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.991975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0875764
• LogD (pH = 7.4): 1.0878804
• Log P: 1.0879912
• 摩尔折射率: 107.2461 cm^3
• 极化性: 38.334373 Å^3
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.83
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 4