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

• ChemBase编号: 696486
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C[C@@H](O)CO
• Canonical SMILES: OC[C@@H](CN1CCc2c(C1)nc([nH]2)c1cccc(c1)OC)O
• InChI: InChI=1S/C16H21N3O3/c1-22-13-4-2-3-11(7-13)16-17-14-5-6-19(8-12(21)10-20)9-15(14)18-16/h2-4,7,12,20-21H,5-6,8-10H2,1H3,(H,17,18)/t12-/m1/s1
• InChIKey: RABIEHCQJSDPGU-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propane-1,2-diol
• IUPAC传统名: (2R)-3-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propane-1,2-diol
• 别名: (2R)-3-[2-(3-methoxyphenyl)-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: 12.185745
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2893926
• LogD (pH = 7.4): 0.023568727
• Log P: 0.15549465
• 摩尔折射率: 94.1504 cm^3
• 极化性: 32.928825 Å^3
• 极化表面积: 81.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.61
• LOG S: -0.93
• 极化表面积: 81.61 Å^2
• 可自由旋转的化学键: 5