1-phenyl-N-[(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)methyl]methanesulfonamide

• ChemBase编号: 557883
• 分子式: C20H23N5O3S
• 平均质量: 413.49332
• 单一同位素质量: 413.15216062
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(CNS(=O)(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O3S/c26-20(18-12-19-21-9-5-11-25(19)23-18)24-10-4-8-17(14-24)13-22-29(27,28)15-16-6-2-1-3-7-16/h1-3,5-7,9,11-12,17,22H,4,8,10,13-15H2
• InChIKey: ZQJOSIDENOZZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-[(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)methyl]methanesulfonamide
• IUPAC传统名: 1-phenyl-N-[(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)methyl]methanesulfonamide
• 别名: 1-phenyl-N-{[1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-piperidinyl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.609784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.240695
• LogD (pH = 7.4): 1.2404611
• Log P: 1.2406983
• 摩尔折射率: 120.1556 cm^3
• 极化性: 42.332912 Å^3
• 极化表面积: 96.67 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: 7
• 质子供体: 1
• Log P: 0.91
• LOG S: -4.84
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 5