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

• ChemBase编号: 315671
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CC(CCc2ccccc2)CCC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-12-10-19-13-23-21-20(14-24-26(21)16-19)22(28)25-11-4-7-18(15-25)9-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,16,18,27H,4,7-12,15H2
• InChIKey: UDSOARRFDUWXTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.726029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7105534
• LogD (pH = 7.4): 2.7105567
• Log P: 2.7105567
• 摩尔折射率: 120.1269 cm^3
• 极化性: 41.13355 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.28
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 6