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

• ChemBase编号: 425100
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C17H22N4O2/c1-20-9-10-21(12-15(20)7-11-22)17(23)14-4-2-13(3-5-14)16-6-8-18-19-16/h2-6,8,15,22H,7,9-12H2,1H3,(H,18,19)
• InChIKey: BRIKUHSQAFDCKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.730311
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.613816
• LogD (pH = 7.4): 0.7427825
• Log P: 0.8852423
• 摩尔折射率: 90.2594 cm^3
• 极化性: 35.22317 Å^3
• 极化表面积: 72.46 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: 2
• Log P: -0.27
• LOG S: -2.57
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4