1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 763865
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H31N5/c1-17-6-5-9-22-20(17)16-26-12-10-25(11-13-26)15-19-14-23-24-21(19)18-7-3-2-4-8-18/h5-6,9,14,18H,2-4,7-8,10-13,15-16H2,1H3,(H,23,24)
• InChIKey: ZLKUESSFDXQEJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.783396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4857024
• LogD (pH = 7.4): 3.1083236
• Log P: 3.4125125
• 摩尔折射率: 107.1066 cm^3
• 极化性: 41.218365 Å^3
• 极化表面积: 48.05 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -1.21
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5