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

• ChemBase编号: 497358
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)c1[nH]ncc1CC
• InChI: InChI=1S/C19H24N6O2/c1-2-14-9-21-23-17(14)15-4-3-6-24(12-15)19(27)16-10-22-25-11-13(5-7-26)8-20-18(16)25/h8-11,15,26H,2-7,12H2,1H3,(H,21,23)
• InChIKey: LSRNNETVHZMONF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• 别名: 2-(3-{[3-(4-ethyl-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: 15.12947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.889104
• LogD (pH = 7.4): 0.8892421
• Log P: 0.88924384
• 摩尔折射率: 114.1872 cm^3
• 极化性: 37.976727 Å^3
• 极化表面积: 99.41 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: 2
• Log P: -1.44
• LOG S: -1.97
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 5