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

• ChemBase编号: 762010
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O2/c22-18-3-1-15(2-4-18)11-16-5-8-25(9-6-16)21(28)19-13-24-26-14-17(7-10-27)12-23-20(19)26/h1-4,12-14,16,27H,5-11H2
• InChIKey: JXMHSPZODALFPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.726028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.330733
• LogD (pH = 7.4): 2.3307362
• Log P: 2.3307364
• 摩尔折射率: 115.8193 cm^3
• 极化性: 38.985596 Å^3
• 极化表面积: 70.73 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: 1
• Log P: -0.05
• LOG S: -3.25
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5