2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 507589
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(cn(nc1)CC)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cnn(c1)CC
• InChI: InChI=1S/C21H32N4O2/c1-4-25-15-19(12-22-25)13-23-8-9-24(20(16-23)7-10-26)14-18-5-6-21(27-3)17(2)11-18/h5-6,11-12,15,20,26H,4,7-10,13-14,16H2,1-3H3
• InChIKey: OXXFQBQORDQVBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethylpyrazol-4-yl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxy-3-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• LogD (pH = 7.4): 1.3604572
• Log P: 2.0562782
• 摩尔折射率: 121.2477 cm^3
• 极化性: 42.286507 Å^3
• 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): -0.4030599

Provided by Chembridge

• Log P: 2.84
• LOG S: -2.05
• 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