2-{1-[(3,4-difluorophenyl)methyl]-4-(3-methyl-1H-pyrazole-5-carbonyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 645548
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: c1(C(=O)N2CC(N(Cc3cc(c(cc3)F)F)CC2)CCO)[nH]nc(c1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H22F2N4O2/c1-12-8-17(22-21-12)18(26)24-6-5-23(14(11-24)4-7-25)10-13-2-3-15(19)16(20)9-13/h2-3,8-9,14,25H,4-7,10-11H2,1H3,(H,21,22)
• InChIKey: XOWZKMPXSBUTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(3-methyl-1H-pyrazole-5-carbonyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(5-methyl-2H-pyrazole-3-carbonyl)piperazin-2-yl}ethanol
• 别名: 2-{1-(3,4-difluorobenzyl)-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 9.845188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50771326
• LogD (pH = 7.4): 0.90353036
• Log P: 0.9134149
• 摩尔折射率: 95.0096 cm^3
• 极化性: 35.074375 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: -0.25
• LOG S: -2.95
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5