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

• ChemBase编号: 512660
• 分子式: C20H26N8
• 平均质量: 378.47404
• 单一同位素质量: 378.22804287
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(Cn2ncnc2)C)cccn1
• Canonical SMILES: CC(Cn1cncn1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H26N8/c1-17(14-28-16-21-15-25-28)24-13-18-5-4-8-23-20(18)27-11-9-26(10-12-27)19-6-2-3-7-22-19/h2-8,15-17,24H,9-14H2,1H3
• InChIKey: RZTWGLLGABLMCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5377337
• LogD (pH = 7.4): 1.0299062
• Log P: 2.0910847
• 摩尔折射率: 123.1817 cm^3
• 极化性: 41.371628 Å^3
• 极化表面积: 75.0 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: 0.43
• LOG S: -1.32
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 7