ethyl 6-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase编号: 577976
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12c(cnn1cc(cn2)CN1CC(c2[nH]ncc2)CCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1ncc(c2)CN1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C18H22N6O2/c1-2-26-18(25)15-9-21-24-11-13(8-19-17(15)24)10-23-7-3-4-14(12-23)16-5-6-20-22-16/h5-6,8-9,11,14H,2-4,7,10,12H2,1H3,(H,20,22)
• InChIKey: ZWDAUCYTTFXPPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC传统名: ethyl 6-{[3-(2H-pyrazol-3-yl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate
• 别名: ethyl 6-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 14.3654995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2354817
• LogD (pH = 7.4): 0.53875434
• Log P: 1.4136317
• 摩尔折射率: 109.4189 cm^3
• 极化性: 36.8546 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -2.25
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 6