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

• ChemBase编号: 469796
• 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(CC(C)(C)C)CC1)CCO)c1cc(F)ccc1
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C21H31FN4O/c1-21(2,3)16-25-9-8-24(15-20(25)7-10-27)13-17-12-23-26(14-17)19-6-4-5-18(22)11-19/h4-6,11-12,14,20,27H,7-10,13,15-16H2,1-3H3
• InChIKey: FWEDTDVEGFWGHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(2,2-dimethylpropyl)-4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-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): -0.06846495
• LogD (pH = 7.4): 1.5937195
• Log P: 3.0422115
• 摩尔折射率: 108.1991 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.34
• LOG S: -2.57
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7