2-(4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 543382
• 分子式: C26H28N6
• 平均质量: 424.54072
• 单一同位素质量: 424.23754493
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN1CCN(CC1)c1cnccn1)c1ccc(cc1)C
• InChI: InChI=1S/C26H28N6/c1-20-6-8-24(9-7-20)32-19-23(26(29-32)22-5-3-4-21(2)16-22)18-30-12-14-31(15-13-30)25-17-27-10-11-28-25/h3-11,16-17,19H,12-15,18H2,1-2H3
• InChIKey: DPJDBMLUODLRLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9023757
• LogD (pH = 7.4): 4.5652304
• Log P: 4.957732
• 摩尔折射率: 130.3573 cm^3
• 极化性: 50.911392 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.94
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5