(2S)-1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-3-phenylpropan-1-one

• ChemBase编号: 319725
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)[C@H](Cc1ccccc1)O)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C21H20ClN3O2/c22-16-8-6-15(7-9-16)20-23-17-10-11-25(13-18(17)24-20)21(27)19(26)12-14-4-2-1-3-5-14/h1-9,19,26H,10-13H2,(H,23,24)/t19-/m0/s1
• InChIKey: NQGMEUKQJDVHMW-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-3-phenylpropan-1-one
• IUPAC传统名: (2S)-1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-3-phenylpropan-1-one
• 别名: (2S)-1-[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-1-oxo-3-phenylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 11.717531
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6370108
• LogD (pH = 7.4): 2.8683665
• Log P: 2.8723845
• 摩尔折射率: 115.3235 cm^3
• 极化性: 41.007423 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.65
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4