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

• ChemBase编号: 628505
• 分子式: C23H28FN5O
• 平均质量: 409.4997232
• 单一同位素质量: 409.22778876
• SMILES: n1(ncc(c1)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO)c1ccc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H28FN5O/c1-18-3-2-4-21(26-18)16-28-11-10-27(17-23(28)9-12-30)14-19-13-25-29(15-19)22-7-5-20(24)6-8-22/h2-8,13,15,23,30H,9-12,14,16-17H2,1H3
• InChIKey: KZZMHVHGELUNNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21660402
• LogD (pH = 7.4): 1.8442277
• Log P: 2.1395502
• 摩尔折射率: 116.5818 cm^3
• 极化性: 45.184315 Å^3
• 极化表面积: 57.42 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: 6
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.25
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 7