3-(4-ethyl-1H-pyrazol-5-yl)-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 681426
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(C(=O)N3CC(c4c(cn[nH]4)CC)CCC3)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1c(C)nn2c1nc(C)cc2C
• InChI: InChI=1S/C20H26N6O/c1-5-15-10-21-23-18(15)16-7-6-8-25(11-16)20(27)17-14(4)24-26-13(3)9-12(2)22-19(17)26/h9-10,16H,5-8,11H2,1-4H3,(H,21,23)
• InChIKey: VSLLIJJXWBEGKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 3-(4-ethyl-2H-pyrazol-3-yl)-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• 别名: 3-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 15.256258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8300455
• LogD (pH = 7.4): 1.8302317
• Log P: 1.830234
• 摩尔折射率: 116.949 cm^3
• 极化性: 39.015297 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.56
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3