6-methyl-2-(4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 356045
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(N2CCN(Cc3cc(n4nccc4)ccc3)CC2)c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCN(CC1)Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C21H22N6/c1-17-6-7-19(15-22)21(24-17)26-12-10-25(11-13-26)16-18-4-2-5-20(14-18)27-9-3-8-23-27/h2-9,14H,10-13,16H2,1H3
• InChIKey: BTZOMAGETXHOKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-(4-{[3-(pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 6-methyl-2-{4-[3-(1H-pyrazol-1-yl)benzyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2235847
• LogD (pH = 7.4): 2.8101087
• Log P: 3.1029522
• 摩尔折射率: 107.9807 cm^3
• 极化性: 40.85518 Å^3
• 极化表面积: 60.98 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: 0
• Log P: 2.55
• LOG S: -3.25
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 4