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

• ChemBase编号: 501289
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(Cn2nccc2)C)cccn1
• Canonical SMILES: CC(Cn1cccn1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H27N7/c1-18(17-28-11-5-10-25-28)24-16-19-6-4-9-23-21(19)27-14-12-26(13-15-27)20-7-2-3-8-22-20/h2-11,18,24H,12-17H2,1H3
• InChIKey: NTDPXMZXKLRKMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.90776974
• LogD (pH = 7.4): 1.6402067
• Log P: 2.7776043
• 摩尔折射率: 124.0076 cm^3
• 极化性: 42.254547 Å^3
• 极化表面积: 62.11 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.23
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 7