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

• ChemBase编号: 656225
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: n1(ncc(c1)CN1CC(N(Cc2c(c(c(cc2)OC)C)C)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C23H36N4O2/c1-17(2)27-14-20(12-24-27)13-25-9-10-26(22(16-25)8-11-28)15-21-6-7-23(29-5)19(4)18(21)3/h6-7,12,14,17,22,28H,8-11,13,15-16H2,1-5H3
• InChIKey: BORLEMRNDIWRSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-isopropylpyrazol-4-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36049056
• LogD (pH = 7.4): 2.1349025
• Log P: 2.9862747
• 摩尔折射率: 130.7077 cm^3
• 极化性: 45.894794 Å^3

Provided by Chembridge

• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 3.55
• LOG S: -2.53