2-[1-(3-methylbutyl)-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 588116
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1(ncc(c1)CN1CC(N(CCC(C)C)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H32N4O/c1-18(2)8-10-24-12-11-23(17-21(24)9-13-26)15-19-14-22-25(16-19)20-6-4-3-5-7-20/h3-7,14,16,18,21,26H,8-13,15,17H2,1-2H3
• InChIKey: NUDLPRNCSSPQRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31856483
• LogD (pH = 7.4): 1.2701825
• Log P: 2.8881235
• 摩尔折射率: 108.2626 cm^3
• 极化性: 42.477318 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -2.73
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7