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

• ChemBase编号: 654524
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(N(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H28N4O/c1-15(2)23-10-9-22(14-18(23)8-11-24)13-17-12-20-21-19(17)16-6-4-3-5-7-16/h3-7,12,15,18,24H,8-11,13-14H2,1-2H3,(H,20,21)
• InChIKey: VMBKSQNIXOHPSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-isopropyl-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-isopropyl-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.460171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.855298
• LogD (pH = 7.4): 0.7775934
• Log P: 2.3020296
• 摩尔折射率: 99.0977 cm^3
• 极化性: 39.48502 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -1.33
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5