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

• ChemBase编号: 486383
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nn2c(c1)ncc(c2)CCO)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)C(=O)N1CCC(CC1)c1[nH]ncc1CC
• InChI: InChI=1S/C19H24N6O2/c1-2-14-11-21-22-18(14)15-3-6-24(7-4-15)19(27)16-9-17-20-10-13(5-8-26)12-25(17)23-16/h9-12,15,26H,2-8H2,1H3,(H,21,22)
• InChIKey: BTIKVYDLGAPSGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethan-1-ol
• IUPAC传统名: 2-{2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}ethanol
• 别名: 2-(2-{[4-(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: 15.150018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2333994
• LogD (pH = 7.4): 1.2335356
• Log P: 1.2335374
• 摩尔折射率: 113.914 cm^3
• 极化性: 37.976776 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: -0.69
• LOG S: -2.61
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 5