(2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one

• ChemBase编号: 544766
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(n[nH]c2CCN(C(=O)[C@H]([C@H](O)C)N)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)N)O
• InChI: InChI=1S/C22H24N4O2/c1-14(27)20(23)22(28)26-12-11-19-18(13-26)21(25-24-19)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,14,20,27H,11-13,23H2,1H3,(H,24,25)/t14-,20+/m1/s1
• InChIKey: RCAAYHGRPKRHCY-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
• IUPAC传统名: (2S,3R)-2-amino-3-hydroxy-1-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
• 别名: (2R,3S)-3-amino-4-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-4-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 13.975372
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.45104945
• LogD (pH = 7.4): 1.2424815
• Log P: 1.8715096
• 摩尔折射率: 109.5733 cm^3
• 极化性: 44.59629 Å^3
• 极化表面积: 95.24 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: 4
• 质子供体: 3
• Log P: 2.96
• LOG S: -4.47
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 4