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

• ChemBase编号: 416656
• 分子式: C20H29FN4O
• 平均质量: 360.4688632
• 单一同位素质量: 360.23253979
• SMILES: c1(c(nn(c1)CC)C)CN1CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cn(nc1C)CC
• InChI: InChI=1S/C20H29FN4O/c1-3-25-14-18(16(2)22-25)13-23-9-10-24(20(15-23)8-11-26)12-17-4-6-19(21)7-5-17/h4-7,14,20,26H,3,8-13,15H2,1-2H3
• InChIKey: YBFMHFNZAVYXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(4-fluorobenzyl)-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): -0.3010597
• LogD (pH = 7.4): 1.4297795
• Log P: 1.9746002
• 摩尔折射率: 114.5512 cm^3
• 极化性: 39.41557 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.37
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6