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

• ChemBase编号: 449041
• 分子式: C25H32N6
• 平均质量: 416.56178
• 单一同位素质量: 416.26884505
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)C1CCCCC1)CN1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C25H32N6/c1-29-18-23(19-30-13-15-31(16-14-30)24-17-26-11-12-27-24)25(28-29)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h7-12,17-18,20H,2-6,13-16,19H2,1H3
• InChIKey: MPMRJOJZKRGHMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-(4-{[3-(4-cyclohexylphenyl)-1-methyl-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): 2.3838882
• LogD (pH = 7.4): 4.0265045
• Log P: 4.38792
• 摩尔折射率: 137.0082 cm^3
• 极化性: 49.06705 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: 4.13
• LOG S: -5.77
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5