2-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 448286
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCN(CC1)CC(=O)N1CCCC1)n1cccn1
• InChI: InChI=1S/C20H26FN5O/c21-18-4-5-19(26-9-3-6-22-26)17(14-18)15-23-10-12-24(13-11-23)16-20(27)25-7-1-2-8-25/h3-6,9,14H,1-2,7-8,10-13,15-16H2
• InChIKey: VNDDSJUVFUYTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22576135
• LogD (pH = 7.4): 1.2863204
• Log P: 1.5144728
• 摩尔折射率: 104.4701 cm^3
• 极化性: 40.115555 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.02
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5