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

• ChemBase编号: 837598
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: c1(c(n(nc1C)C)C)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C14H26N4O/c1-11-14(12(2)17(4)15-11)10-18-7-6-16(3)13(9-18)5-8-19/h13,19H,5-10H2,1-4H3
• InChIKey: JFNOURWRQXSYJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-[(trimethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-methyl-4-[(trimethylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-methyl-4-[(1,3,5-trimethyl-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): -2.7929282
• LogD (pH = 7.4): -1.0214286
• Log P: -0.049821492
• 摩尔折射率: 90.1233 cm^3
• 极化性: 30.092442 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -0.68
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4