2-{4-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 672667
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccccc1)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-25-13-14-26(18-22(25)12-15-28)16-20-17-27(21-10-6-3-7-11-21)24-23(20)19-8-4-2-5-9-19/h2-11,17,22,28H,12-16,18H2,1H3
• InChIKey: LDKBDFBUNVNUOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4242895
• LogD (pH = 7.4): 2.1745324
• Log P: 3.310281
• 摩尔折射率: 114.6046 cm^3
• 极化性: 46.13293 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -3.14
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6