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

• ChemBase编号: 829407
• 分子式: C18H34N4O
• 平均质量: 322.48876
• 单一同位素质量: 322.27326173
• SMILES: c1(c(nn(c1)CC)C)CN1CC(N(CC1)CCC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cn(nc1C)CC
• InChI: InChI=1S/C18H34N4O/c1-5-22-13-17(16(4)19-22)12-20-9-10-21(8-6-15(2)3)18(14-20)7-11-23/h13,15,18,23H,5-12,14H2,1-4H3
• InChIKey: UNCSHSAVAYVATH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4978495
• LogD (pH = 7.4): 0.08251211
• Log P: 1.7183433
• 摩尔折射率: 108.1444 cm^3
• 极化性: 37.541634 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 2.84
• LOG S: -1.86
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6