N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 851338
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(nn2c(c1)nccc2)C(=O)NC1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cc2n(n1)cccn2)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C17H17N5O2S/c23-16(13-10-15-18-6-3-8-22(15)20-13)19-12-4-1-7-21(11-12)17(24)14-5-2-9-25-14/h2-3,5-6,8-10,12H,1,4,7,11H2,(H,19,23)
• InChIKey: HLNXPHGVPSAOCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[1-(thiophene-2-carbonyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[1-(2-thienylcarbonyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.009104
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5912981
• LogD (pH = 7.4): 1.5912985
• Log P: 1.5912985
• 摩尔折射率: 104.4386 cm^3
• 极化性: 34.886692 Å^3
• 极化表面积: 79.6 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: 0.03
• LOG S: -3.13
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 3