(2S)-3-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propane-1,2-diol

• ChemBase编号: 709924
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)C[C@H](O)CO
• Canonical SMILES: OC[C@H](CN1CCc2c(C1)nc([nH]2)c1cccc(c1)F)O
• InChI: InChI=1S/C15H18FN3O2/c16-11-3-1-2-10(6-11)15-17-13-4-5-19(7-12(21)9-20)8-14(13)18-15/h1-3,6,12,20-21H,4-5,7-9H2,(H,17,18)/t12-/m0/s1
• InChIKey: HHWCXQJMHDXCRX-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propane-1,2-diol
• IUPAC传统名: (2S)-3-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propane-1,2-diol
• 别名: (2S)-3-[2-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 12.165024
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.96057785
• LogD (pH = 7.4): 0.33165944
• Log P: 0.45586786
• 摩尔折射率: 87.9036 cm^3
• 极化性: 30.083796 Å^3
• 极化表面积: 72.38 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: 0.69
• LOG S: -0.91
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 4