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

• ChemBase编号: 416497
• 分子式: C21H30F2N4O
• 平均质量: 392.4859064
• 单一同位素质量: 392.23876804
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cn(nc1C)CCC
• InChI: InChI=1S/C21H30F2N4O/c1-3-7-27-14-18(16(2)24-27)13-25-8-9-26(19(15-25)6-10-28)12-17-4-5-20(22)21(23)11-17/h4-5,11,14,19,28H,3,6-10,12-13,15H2,1-2H3
• InChIKey: JMSZVSHGPHLWNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,4-difluorobenzyl)-4-[(3-methyl-1-propyl-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): 0.5837605
• LogD (pH = 7.4): 2.2470162
• Log P: 2.6398246
• 摩尔折射率: 119.2916 cm^3
• 极化性: 40.936817 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.38
• LOG S: -3.1
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6