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

• ChemBase编号: 696659
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nn2c(c1)ncc(c2)CCO)C(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)C(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C17H20N6O2/c24-7-4-12-9-18-16-8-15(21-23(16)10-12)17(25)22-6-1-2-13(11-22)14-3-5-19-20-14/h3,5,8-10,13,24H,1-2,4,6-7,11H2,(H,19,20)
• InChIKey: SNDWKMXJTNTZMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.546063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31694427
• LogD (pH = 7.4): 0.3171018
• Log P: 0.31710413
• 摩尔折射率: 104.173 cm^3
• 极化性: 34.386032 Å^3
• 极化表面积: 99.41 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: 5
• 质子供体: 2
• Log P: -1.67
• LOG S: -1.57
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 4