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

• ChemBase编号: 836686
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: n1(ncc(c1)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO)c1c(OC)cccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C24H31N5O2/c1-19-6-5-7-21(26-19)17-28-12-11-27(18-22(28)10-13-30)15-20-14-25-29(16-20)23-8-3-4-9-24(23)31-2/h3-9,14,16,22,30H,10-13,15,17-18H2,1-2H3
• InChIKey: JSGVBSQJMLVERR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-{[1-(2-methoxyphenyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.065739386
• LogD (pH = 7.4): 1.5526912
• Log P: 1.8391769
• 摩尔折射率: 122.8286 cm^3
• 极化性: 48.067318 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.08
• LOG S: -2.87
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 7