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

• ChemBase编号: 516918
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O3/c20-15-3-1-14(2-4-15)17-12-23(6-8-27-17)19(26)16-10-22-24-11-13(5-7-25)9-21-18(16)24/h1-4,9-11,17,25H,5-8,12H2
• InChIKey: MNRRBABYIFPFOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.726038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1807148
• LogD (pH = 7.4): 1.1807181
• Log P: 1.1807182
• 摩尔折射率: 107.79 cm^3
• 极化性: 36.12231 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.53
• LOG S: -1.9
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4