N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 670206
• 分子式: C20H24N8O
• 平均质量: 392.45756
• 单一同位素质量: 392.20730743
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)CCn2ncnc2)cccn1
• Canonical SMILES: O=C(CCn1cncn1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H24N8O/c29-19(6-9-28-16-21-15-25-28)24-14-17-4-3-8-23-20(17)27-12-10-26(11-13-27)18-5-1-2-7-22-18/h1-5,7-8,15-16H,6,9-14H2,(H,24,29)
• InChIKey: QEDJHQQZOQCVDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-{[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.858634
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.37640837
• LogD (pH = 7.4): 1.1056837
• Log P: 1.1706427
• 摩尔折射率: 123.5414 cm^3
• 极化性: 41.152714 Å^3
• 极化表面积: 92.07 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: -0.74
• LOG S: -2.74
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 7