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

• ChemBase编号: 690185
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C21H23N7/c1-16-12-17(2)18(20(13-16)28-7-3-4-25-28)15-26-8-10-27(11-9-26)21-19(14-22)23-5-6-24-21/h3-7,12-13H,8-11,15H2,1-2H3
• InChIKey: DZTTUJCEVSFEAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-(4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• 别名: 3-{4-[2,4-dimethyl-6-(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): 1.1147445
• LogD (pH = 7.4): 2.7762756
• Log P: 3.1666028
• 摩尔折射率: 110.9427 cm^3
• 极化性: 41.721153 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: 2.31
• LOG S: -3.15
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 4