[3-ethyl-1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-3-yl]methanol

• ChemBase编号: 345481
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN1CC(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1cnc2n(c1)ncc2S(=O)(=O)C
• InChI: InChI=1S/C16H24N4O3S/c1-3-16(12-21)5-4-6-19(11-16)9-13-7-17-15-14(24(2,22)23)8-18-20(15)10-13/h7-8,10,21H,3-6,9,11-12H2,1-2H3
• InChIKey: HOLKFFCUWKXOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-ethyl-1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-ethyl-1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-3-yl]methanol
• 别名: (3-ethyl-1-{[3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.071714
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8822729
• LogD (pH = 7.4): 0.1359844
• Log P: 0.19181524
• 摩尔折射率: 103.7073 cm^3
• 极化性: 36.41018 Å^3
• 极化表面积: 87.8 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: 6
• 质子供体: 1
• Log P: -0.91
• LOG S: 0.01
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 5