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

• ChemBase编号: 393940
• 分子式: C21H31FN4O
• 平均质量: 374.4954432
• 单一同位素质量: 374.24818985
• SMILES: n1(ncc(c1)CN1CC(N(CC1)CCC(C)C)CCO)c1cc(F)ccc1
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C21H31FN4O/c1-17(2)6-8-25-10-9-24(16-21(25)7-11-27)14-18-13-23-26(15-18)20-5-3-4-19(22)12-20/h3-5,12-13,15,17,21,27H,6-11,14,16H2,1-2H3
• InChIKey: MIXDYYNRYQXAHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methylbutyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17522262
• LogD (pH = 7.4): 1.4140631
• Log P: 3.0308256
• 摩尔折射率: 108.479 cm^3
• 极化性: 42.095024 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: 4.47
• LOG S: -2.98
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7