2-{1-benzyl-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 570939
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N(Cc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H32N4O/c1-4-25-18(3)21(17(2)22-25)16-23-11-12-24(20(15-23)10-13-26)14-19-8-6-5-7-9-19/h5-9,20,26H,4,10-16H2,1-3H3
• InChIKey: DLNCQTVLRRVEQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-benzyl-4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-benzyl-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-benzyl-4-[(1-ethyl-3,5-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): -0.7286096
• LogD (pH = 7.4): 1.0414509
• Log P: 2.0314596
• 摩尔折射率: 119.4845 cm^3
• 极化性: 41.539326 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 2.86
• LOG S: -2.33
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6