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

• ChemBase编号: 331446
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C(C)C)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H28N4O/c1-16(2)22-10-9-21(15-19(22)8-11-24)13-17-12-20-23(14-17)18-6-4-3-5-7-18/h3-7,12,14,16,19,24H,8-11,13,15H2,1-2H3
• InChIKey: MFYXGUQOPNOBIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95213526
• LogD (pH = 7.4): 0.7628964
• Log P: 2.0505884
• 摩尔折射率: 99.0078 cm^3
• 极化性: 38.785988 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: 2.98
• LOG S: -1.82
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5