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

• ChemBase编号: 863836
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C)CCO)c1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C18H26N4O/c1-15-3-5-17(6-4-15)22-13-16(11-19-22)12-21-9-8-20(2)18(14-21)7-10-23/h3-6,11,13,18,23H,7-10,12,14H2,1-2H3
• InChIKey: VPESOSJNHVQINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-4-{[1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-methyl-4-{[1-(4-methylphenyl)pyrazol-4-yl]methyl}piperazin-2-yl)ethanol
• 别名: 2-(1-methyl-4-{[1-(4-methylphenyl)-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): -0.83346146
• LogD (pH = 7.4): 0.94092727
• Log P: 1.7906269
• 摩尔折射率: 94.8816 cm^3
• 极化性: 36.859394 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -1.84
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5