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

• ChemBase编号: 667356
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(N2CCN(Cc3cc(Cn4nccc4)ccc3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H22N6/c22-15-20-6-2-7-23-21(20)26-12-10-25(11-13-26)16-18-4-1-5-19(14-18)17-27-9-3-8-24-27/h1-9,14H,10-13,16-17H2
• InChIKey: LQBWPPOLUMKAHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 2-{4-[3-(1H-pyrazol-1-ylmethyl)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): 1.2502891
• LogD (pH = 7.4): 2.7891452
• Log P: 3.038097
• 摩尔折射率: 118.5435 cm^3
• 极化性: 40.164814 Å^3
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.68
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 5