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

• ChemBase编号: 529605
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(cn(nc1)CC)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cnn(c1)CC
• InChI: InChI=1S/C20H30N4O2/c1-3-24-15-18(12-21-24)13-22-8-9-23(19(16-22)7-10-25)14-17-5-4-6-20(11-17)26-2/h4-6,11-12,15,19,25H,3,7-10,13-14,16H2,1-2H3
• InChIKey: FOACCUKCYDCWFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.82095504
• LogD (pH = 7.4): 0.92814386
• Log P: 1.5428568
• 摩尔折射率: 116.2065 cm^3
• 极化性: 40.520576 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.34
• LOG S: -1.4
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6