(2S)-1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methoxy-2-phenylethan-1-one

• ChemBase编号: 456968
• 分子式: C21H19F2N3O2
• 平均质量: 383.3912664
• 单一同位素质量: 383.1445333
• SMILES: c1(nc2c([nH]1)CCN(C(=O)[C@H](c1ccccc1)OC)C2)c1c(cc(cc1)F)F
• Canonical SMILES: CO[C@H](C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F)c1ccccc1
• InChI: InChI=1S/C21H19F2N3O2/c1-28-19(13-5-3-2-4-6-13)21(27)26-10-9-17-18(12-26)25-20(24-17)15-8-7-14(22)11-16(15)23/h2-8,11,19H,9-10,12H2,1H3,(H,24,25)/t19-/m0/s1
• InChIKey: HDMPVZGMWSVULQ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methoxy-2-phenylethan-1-one
• IUPAC传统名: (2S)-1-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-methoxy-2-phenylethanone
• 别名: 2-(2,4-difluorophenyl)-5-[(2S)-2-methoxy-2-phenylacetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.272127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7898188
• LogD (pH = 7.4): 2.906432
• Log P: 2.9082088
• 摩尔折射率: 110.9477 cm^3
• 极化性: 38.5628 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.25
• LOG S: -4.77
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4