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

• ChemBase编号: 726486
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(nn(c1)C)C)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cn(nc1C)C
• InChI: InChI=1S/C20H30N4O2/c1-16-18(13-22(2)21-16)14-23-8-9-24(19(15-23)7-10-25)12-17-5-4-6-20(11-17)26-3/h4-6,11,13,19,25H,7-10,12,14-15H2,1-3H3
• InChIKey: JDFIQKKBIWVENK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1,3-dimethyl-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): -1.1281579
• LogD (pH = 7.4): 0.6339209
• Log P: 1.317419
• 摩尔折射率: 116.0494 cm^3
• 极化性: 40.44002 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 2.03
• LOG S: -1.51
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6