2-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 629990
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C25H33N5O/c1-18-7-8-19(2)24(13-18)25-21(14-26-28-25)15-29-10-11-30(23(17-29)9-12-31)16-22-6-4-5-20(3)27-22/h4-8,13-14,23,31H,9-12,15-17H2,1-3H3,(H,26,28)
• InChIKey: ZHXQKDUXBPXEIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.470965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8103513
• LogD (pH = 7.4): 2.6164994
• Log P: 3.2751322
• 摩尔折射率: 126.5377 cm^3
• 极化性: 49.79012 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: 3.37
• LOG S: -3.32
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 7