(2S)-2-hydroxy-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 610214
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)[C@@H](O)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)[C@@H](O)C
• InChI: InChI=1S/C15H17N3O2/c1-10(19)15(20)18-8-7-12-13(9-18)17-14(16-12)11-5-3-2-4-6-11/h2-6,10,19H,7-9H2,1H3,(H,16,17)/t10-/m0/s1
• InChIKey: PANMHMKTFPTBAF-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hydroxy-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: (2S)-2-hydroxy-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: (2S)-1-oxo-1-(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 11.732083
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.37630796
• LogD (pH = 7.4): 0.6079887
• Log P: 0.6120134
• 摩尔折射率: 85.8997 cm^3
• 极化性: 29.5487 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.88
• LOG S: -1.93
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2