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

• ChemBase编号: 700162
• 分子式: C26H28N6
• 平均质量: 424.54072
• 单一同位素质量: 424.23754493
• SMILES: n1(nc(c(c1)CN1CCN(c2nccnc2)CC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CN1CCN(CC1)c1cnccn1)C
• InChI: InChI=1S/C26H28N6/c1-20-8-9-21(2)24(16-20)32-19-23(26(29-32)22-6-4-3-5-7-22)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: BLZPEIMSWFTHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-(4-{[1-(2,5-dimethylphenyl)-3-phenyl-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): 2.9083986
• LogD (pH = 7.4): 4.5689654
• Log P: 4.957732
• 摩尔折射率: 130.3573 cm^3
• 极化性: 50.91254 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: -5.86
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5