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

• ChemBase编号: 411068
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H25N5O2/c1-16-4-2-3-5-18(16)15-24-7-9-25(10-8-24)21(28)19-13-23-26-14-17(6-11-27)12-22-20(19)26/h2-5,12-14,27H,6-11,15H2,1H3
• InChIKey: JJWHFWQIAMLOJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol
• 别名: 2-(3-{[4-(2-methylbenzyl)-1-piperazinyl]carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.726033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.062256154
• LogD (pH = 7.4): 1.3759542
• Log P: 1.5572906
• 摩尔折射率: 119.9202 cm^3
• 极化性: 40.818283 Å^3
• 极化表面积: 73.97 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: 5
• 质子供体: 1
• Log P: -1.18
• LOG S: -2.27
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5