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

• ChemBase编号: 713366
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(N(CC1)C)CCO
• Canonical SMILES: CCCn1nc(c(c1)CN1CCN(C(C1)CCO)C)C
• InChI: InChI=1S/C15H28N4O/c1-4-6-19-11-14(13(2)16-19)10-18-8-7-17(3)15(12-18)5-9-20/h11,15,20H,4-10,12H2,1-3H3
• InChIKey: LTHBMKLZKVYEIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-methyl-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-methyl-4-[(3-methyl-1-propyl-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): -2.0284963
• LogD (pH = 7.4): -0.25383615
• Log P: 0.62994754
• 摩尔折射率: 94.2462 cm^3
• 极化性: 32.013023 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: 1.39
• LOG S: -0.89
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4