1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 494328
• 分子式: C19H23N5O3S
• 平均质量: 401.48262
• 单一同位素质量: 401.15216062
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1cnc2n(c1)ncc2S(=O)(=O)C
• InChI: InChI=1S/C19H23N5O3S/c1-14-3-4-17(20-9-14)19(25)5-7-23(8-6-19)12-15-10-21-18-16(28(2,26)27)11-22-24(18)13-15/h3-4,9-11,13,25H,5-8,12H2,1-2H3
• InChIKey: CQJCMVSGJLZGRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-{[3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.3992605
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.556442
• LogD (pH = 7.4): 0.06493959
• Log P: 0.082578644
• 摩尔折射率: 117.0587 cm^3
• 极化性: 41.338207 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -2.32
• LOG S: 0.4
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 4