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

• ChemBase编号: 683935
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c(nn(c1)C)C)CN1CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1cn(nc1C)C
• InChI: InChI=1S/C20H30N4O/c1-16-4-6-18(7-5-16)12-24-10-9-23(15-20(24)8-11-25)14-19-13-22(3)21-17(19)2/h4-7,13,20,25H,8-12,14-15H2,1-3H3
• InChIKey: YYVSCZBPNGIYFH-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-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70589954
• LogD (pH = 7.4): 1.0678858
• Log P: 1.9885117
• 摩尔折射率: 114.6274 cm^3
• 极化性: 39.696518 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.19
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6