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

• ChemBase编号: 590253
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(NC(=O)c2ccc(CN3C(c4ncccc4)CCC3)cc2)ncnn1CC
• Canonical SMILES: CCn1ncnc1NC(=O)c1ccc(cc1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C21H24N6O/c1-2-27-21(23-15-24-27)25-20(28)17-10-8-16(9-11-17)14-26-13-5-7-19(26)18-6-3-4-12-22-18/h3-4,6,8-12,15,19H,2,5,7,13-14H2,1H3,(H,23,24,25,28)
• InChIKey: KODJCQOXTIGOLN-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-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(2-ethyl-1,2,4-triazol-3-yl)-4-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}benzamide
• 别名: N-(1-ethyl-1H-1,2,4-triazol-5-yl)-4-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.708648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8992908
• LogD (pH = 7.4): 2.5765316
• Log P: 2.9949522
• 摩尔折射率: 121.6534 cm^3
• 极化性: 41.163227 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.66
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6