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

• ChemBase编号: 690049
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: n1(nc(cc1C)C)c1c(CN2CC(N(CC2)C)CCO)cc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C19H27FN4O/c1-14-10-15(2)24(21-14)19-5-4-17(20)11-16(19)12-23-8-7-22(3)18(13-23)6-9-25/h4-5,10-11,18,25H,6-9,12-13H2,1-3H3
• InChIKey: PFXUUNUGAFNBAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99772555
• LogD (pH = 7.4): 0.7734144
• Log P: 1.7508389
• 摩尔折射率: 99.798 cm^3
• 极化性: 38.250546 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -1.93
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 5