2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 713803
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2n[nH]c(c2)C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C23H36N4O2/c1-16(2)22-12-20(24-25-22)14-26-9-10-27(21(15-26)8-11-28)13-19-6-7-23(29-5)18(4)17(19)3/h6-7,12,16,21,28H,8-11,13-15H2,1-5H3,(H,24,25)
• InChIKey: JEETWZPEWNJZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.176841
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7567457
• LogD (pH = 7.4): 2.5245361
• Log P: 3.257744
• 摩尔折射率: 119.9474 cm^3
• 极化性: 45.896824 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 3.89
• LOG S: -2.73
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 6