2-{1-[(3,4-difluorophenyl)methyl]-4-(1H-pyrazole-3-carbonyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 552446
• 分子式: C17H20F2N4O2
• 平均质量: 350.3631064
• 单一同位素质量: 350.15543234
• SMILES: N1(C(=O)c2n[nH]cc2)CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C17H20F2N4O2/c18-14-2-1-12(9-15(14)19)10-22-6-7-23(11-13(22)4-8-24)17(25)16-3-5-20-21-16/h1-3,5,9,13,24H,4,6-8,10-11H2,(H,20,21)
• InChIKey: XTQCHGKKHMZDEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.309798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8858593
• LogD (pH = 7.4): 1.2403022
• Log P: 1.2478939
• 摩尔折射率: 90.1686 cm^3
• 极化性: 33.328377 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.46
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5