2-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 407079
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C15H28N4O/c1-5-19-13(3)15(12(2)16-19)11-18-8-7-17(4)14(10-18)6-9-20/h14,20H,5-11H2,1-4H3
• InChIKey: JEQIMUDBQHGGEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4135725
• LogD (pH = 7.4): -0.6405708
• Log P: 0.30698645
• 摩尔折射率: 94.8719 cm^3
• 极化性: 31.934006 Å^3
• 极化表面积: 44.53 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -0.8
• 极化表面积: 44.53 Å^2