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

• ChemBase编号: 313412
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c1(nn2c(c1)ncc(c2)CCO)C(=O)N1C(CC1)c1ccc(cc1)F
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)C(=O)N1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4O2/c19-14-3-1-13(2-4-14)16-5-7-22(16)18(25)15-9-17-20-10-12(6-8-24)11-23(17)21-15/h1-4,9-11,16,24H,5-8H2
• InChIKey: NQBPBNMCTUUDOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.736669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6735034
• LogD (pH = 7.4): 1.6735038
• Log P: 1.6735038
• 摩尔折射率: 101.2399 cm^3
• 极化性: 33.560497 Å^3
• 极化表面积: 70.73 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: 4
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.36
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4