3-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

• ChemBase编号: 356824
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: n1(nc(cc1C)C)c1cc(CN2CCN(c3c(C#N)nccn3)CC2)ccc1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C21H23N7/c1-16-12-17(2)28(25-16)19-5-3-4-18(13-19)15-26-8-10-27(11-9-26)21-20(14-22)23-6-7-24-21/h3-7,12-13H,8-11,15H2,1-2H3
• InChIKey: UQQOPQPSUIBHML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-(4-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• 别名: 3-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]piperazin-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7993284
• LogD (pH = 7.4): 2.2706242
• Log P: 2.4706914
• 摩尔折射率: 110.6015 cm^3
• 极化性: 41.716076 Å^3
• 极化表面积: 73.87 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: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.8
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 4