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

• ChemBase编号: 829062
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C1CCCC1)CCO)c1ccc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H29FN4O/c22-18-5-7-20(8-6-18)26-15-17(13-23-26)14-24-10-11-25(19-3-1-2-4-19)21(16-24)9-12-27/h5-8,13,15,19,21,27H,1-4,9-12,14,16H2
• InChIKey: ORIHCXAVTNZGLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46928632
• LogD (pH = 7.4): 1.0802861
• Log P: 2.7746093
• 摩尔折射率: 106.47 cm^3
• 极化性: 41.363186 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.77
• LOG S: -2.95
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6