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

• ChemBase编号: 594374
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C21H23N7/c1-15-3-4-16(2)18(11-15)20-17(13-25-26-20)14-27-7-9-28(10-8-27)21-19(12-22)23-5-6-24-21/h3-6,11,13H,7-10,14H2,1-2H3,(H,25,26)
• InChIKey: FCWXYIJPOASTIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.486629
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7990597
• LogD (pH = 7.4): 3.2369196
• Log P: 3.418044
• 摩尔折射率: 111.0326 cm^3
• 极化性: 42.406868 Å^3
• 极化表面积: 84.73 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: 1
• Log P: 1.91
• LOG S: -2.81
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4