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

• ChemBase编号: 582387
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C21H24N4O2S/c1-15-4-2-3-5-19(15)28-17-6-9-24(10-7-17)21(27)18-13-23-25-14-16(8-11-26)12-22-20(18)25/h2-5,12-14,17,26H,6-11H2,1H3
• InChIKey: UVVAFMPQLIPCSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol
• 别名: 2-[3-({4-[(2-methylphenyl)thio]piperidin-1-yl}carbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol

理论计算性质

JChem

• 摩尔折射率: 123.6358 cm^3
• 极化性: 42.340134 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
• Acid pKa: 15.726028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2162383
• LogD (pH = 7.4): 2.2162416
• Log P: 2.2162416

Provided by Chembridge

• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.51