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

• ChemBase编号: 382253
• 分子式: C17H19N5O3S2
• 平均质量: 405.49446
• 单一同位素质量: 405.09293149
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(CNS(=O)(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cc2n(n1)cccn2)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C17H19N5O3S2/c23-17(14-10-15-18-6-3-8-22(15)20-14)21-7-1-4-13(12-21)11-19-27(24,25)16-5-2-9-26-16/h2-3,5-6,8-10,13,19H,1,4,7,11-12H2
• InChIKey: YNOJAYSKUVYGGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4248062
• LogD (pH = 7.4): 1.4099631
• Log P: 1.4250001
• 摩尔折射率: 111.8339 cm^3
• 极化性: 39.222008 Å^3
• 极化表面积: 96.67 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: 0.96
• LOG S: -4.42
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 4