N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 706351
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(nn2c(c1)nccc2)C(=O)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C21H18N4O2/c26-20(16-10-5-2-6-11-16)19(15-8-3-1-4-9-15)23-21(27)17-14-18-22-12-7-13-25(18)24-17/h1-14,19-20,26H,(H,23,27)/t19-,20+/m0/s1
• InChIKey: JNLYVSPKGHENLI-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.54552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9915173
• LogD (pH = 7.4): 2.9915173
• Log P: 2.9915178
• 摩尔折射率: 112.2346 cm^3
• 极化性: 38.710815 Å^3
• 极化表面积: 79.52 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: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.76
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 5