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

• ChemBase编号: 496475
• 分子式: C19H26F2N4O
• 平均质量: 364.4327464
• 单一同位素质量: 364.20746791
• SMILES: c1(c(n(nc1)C)C)CN1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cnn(c1C)C
• InChI: InChI=1S/C19H26F2N4O/c1-14-16(10-22-23(14)2)12-24-6-7-25(17(13-24)5-8-26)11-15-3-4-18(20)19(21)9-15/h3-4,9-10,17,26H,5-8,11-13H2,1-2H3
• InChIKey: FWLIZGOXBWHFMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30091748
• LogD (pH = 7.4): 1.388294
• Log P: 1.8286853
• 摩尔折射率: 110.5772 cm^3
• 极化性: 37.270622 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: 2.33
• LOG S: -2.29
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6