2-{1-benzyl-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 396580
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(n(nc1)C)C)CN1CC(N(Cc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1cnn(c1C)C
• InChI: InChI=1S/C19H28N4O/c1-16-18(12-20-21(16)2)14-22-9-10-23(19(15-22)8-11-24)13-17-6-4-3-5-7-17/h3-7,12,19,24H,8-11,13-15H2,1-2H3
• InChIKey: MUXVVCHAZQYPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-benzyl-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-benzyl-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-benzyl-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.187831
• LogD (pH = 7.4): 0.58369416
• Log P: 1.5432814
• 摩尔折射率: 110.1444 cm^3
• 极化性: 37.93241 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: 2.11
• LOG S: -1.6
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6