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

• ChemBase编号: 697392
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: N1(c2nc(C#N)ccc2)CCN(Cc2ccc(Cn3nccc3)cc2)CC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCN(CC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C21H22N6/c22-15-20-3-1-4-21(24-20)26-13-11-25(12-14-26)16-18-5-7-19(8-6-18)17-27-10-2-9-23-27/h1-10H,11-14,16-17H2
• InChIKey: LYRIFTMOLPSWAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3097223
• LogD (pH = 7.4): 2.9937773
• Log P: 3.423947
• 摩尔折射率: 118.1715 cm^3
• 极化性: 40.1689 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: 2.08
• LOG S: -2.85
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 5