2-{1-[(3-methoxyphenyl)methyl]-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 336707
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cnn(c1C)CCC
• InChI: InChI=1S/C22H34N4O2/c1-4-9-26-18(2)20(14-23-26)16-24-10-11-25(21(17-24)8-12-27)15-19-6-5-7-22(13-19)28-3/h5-7,13-14,21,27H,4,8-12,15-17H2,1-3H3
• InChIKey: HQIADAZSCQKMEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3-methoxybenzyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

Provided by Chembridge

• Log P: 3.09
• LOG S: -2.14
• 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

JChem

• 摩尔折射率: 125.8802 cm^3
• 极化性: 44.12694 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9
• 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): -0.17784776
• LogD (pH = 7.4): 1.5837004
• Log P: 2.2649405