4-[(1S,2R)-1-hydroxy-2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]phenol

• ChemBase编号: 442682
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N[C@@H]([C@H](c1ccc(cc1)O)O)C
• Canonical SMILES: C[C@H]([C@H](c1ccc(cc1)O)O)Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-14(21(27)16-7-9-17(26)10-8-16)23-20-13-18(15-5-3-2-4-6-15)24-19-11-12-22-25(19)20/h2-14,21,23,26-27H,1H3/t14-,21-/m1/s1
• InChIKey: AMOONCLLUZUCGB-SPLOXXLWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2R)-1-hydroxy-2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]phenol
• IUPAC传统名: 4-[(1S,2R)-1-hydroxy-2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)propyl]phenol
• 别名: 4-{(1S*,2R*)-1-hydroxy-2-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propyl}phenol

理论计算性质

JChem

• Acid pKa: 9.471365
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.4551804
• LogD (pH = 7.4): 3.451617
• Log P: 3.4552653
• 摩尔折射率: 114.9597 cm^3
• 极化性: 40.82155 Å^3
• 极化表面积: 82.68 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: 3
• Log P: 3.06
• LOG S: -3.86
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 5