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

• ChemBase编号: 571349
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C22H24N6/c1-17-13-18(2)20(21(14-17)28-8-4-7-25-28)16-26-9-11-27(12-10-26)22-19(15-23)5-3-6-24-22/h3-8,13-14H,9-12,16H2,1-2H3
• InChIKey: RIYXCWTXNRWOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 2-{4-[2,4-dimethyl-6-(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): 1.7701194
• LogD (pH = 7.4): 3.4887455
• Log P: 3.998425
• 摩尔折射率: 113.4716 cm^3
• 极化性: 42.621384 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: 3.0
• LOG S: -3.73
• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 4