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

• ChemBase编号: 841458
• 分子式: C12H22N4O
• 平均质量: 238.32928
• 单一同位素质量: 238.17936134
• SMILES: c1(cn(nc1)C)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cnn(c1)C
• InChI: InChI=1S/C12H22N4O/c1-14-4-5-16(10-12(14)3-6-17)9-11-7-13-15(2)8-11/h7-8,12,17H,3-6,9-10H2,1-2H3
• InChIKey: CMBBRZGWTOXDDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0240707
• LogD (pH = 7.4): -1.2495811
• Log P: -0.38075298
• 摩尔折射率: 80.3821 cm^3
• 极化性: 26.569044 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: 0.28
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4