N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 560222
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1cc2n(n1)cccn2
• InChI: InChI=1S/C15H16N4O2S/c20-10-11(7-12-3-1-6-22-12)9-17-15(21)13-8-14-16-4-2-5-19(14)18-13/h1-6,8,11,20H,7,9-10H2,(H,17,21)
• InChIKey: PWNBVYXJSGHYQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.904709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4535742
• LogD (pH = 7.4): 1.4535744
• Log P: 1.4535747
• 摩尔折射率: 94.6907 cm^3
• 极化性: 31.515537 Å^3
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.05
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 6