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

• ChemBase编号: 756306
• 分子式: C25H31FN4O
• 平均质量: 422.5382432
• 单一同位素质量: 422.24818985
• SMILES: n1(nc(cc1C)C)c1c(CN2CC(N(Cc3ccccc3)CC2)CCO)cc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C25H31FN4O/c1-19-14-20(2)30(27-19)25-9-8-23(26)15-22(25)17-28-11-12-29(24(18-28)10-13-31)16-21-6-4-3-5-7-21/h3-9,14-15,24,31H,10-13,16-18H2,1-2H3
• InChIKey: VSPBXXAVMJANBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-benzyl-4-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-benzyl-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-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): 0.6724394
• LogD (pH = 7.4): 2.4378188
• Log P: 3.475312
• 摩尔折射率: 124.4106 cm^3
• 极化性: 47.849823 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: 4.71
• LOG S: -3.47
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7