2-(2-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol

• ChemBase编号: 368907
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: c1(nn2c(c1)ncc(c2)CCO)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H22FN5O2/c21-17-3-1-2-15(10-17)13-24-5-7-25(8-6-24)20(28)18-11-19-22-12-16(4-9-27)14-26(19)23-18/h1-3,10-12,14,27H,4-9,13H2
• InChIKey: ILLYGGVVEZGJII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol
• IUPAC传统名: 2-(2-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol
• 别名: 2-(2-{[4-(3-fluorobenzyl)piperazin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.736671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97655743
• LogD (pH = 7.4): 1.5566057
• Log P: 1.5724214
• 摩尔折射率: 114.7234 cm^3
• 极化性: 38.753147 Å^3
• 极化表面积: 73.97 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: 1.42
• LOG S: -3.21
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5