2-(4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 508664
• 分子式: C23H28ClN5O
• 平均质量: 425.95432
• 单一同位素质量: 425.19823822
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C23H28ClN5O/c1-17-3-2-4-21(26-17)15-29-11-10-28(16-22(29)9-12-30)14-19-13-25-27-23(19)18-5-7-20(24)8-6-18/h2-8,13,22,30H,9-12,14-16H2,1H3,(H,25,27)
• InChIKey: FTMWPTZWOBXPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.458193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44511762
• LogD (pH = 7.4): 2.240765
• Log P: 2.852334
• 摩尔折射率: 121.2601 cm^3
• 极化性: 48.087322 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.43
• LOG S: -3.34
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 7