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

• ChemBase编号: 751092
• 分子式: C14H15F3N4O3
• 平均质量: 344.2891096
• 单一同位素质量: 344.10962502
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N4O3/c15-14(16,17)11-8-20(2-4-24-11)13(23)10-6-19-21-7-9(1-3-22)5-18-12(10)21/h5-7,11,22H,1-4,8H2
• InChIKey: WOIZQYUBDCIOHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• 别名: 2-(3-{[2-(trifluoromethyl)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): 0.26863605
• LogD (pH = 7.4): 0.2686393
• Log P: 0.26863933
• 摩尔折射率: 88.4111 cm^3
• 极化性: 28.242912 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: -2.53
• LOG S: -0.86
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4