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

• ChemBase编号: 773915
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)[C@H](O)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)[C@H](O)C
• InChI: InChI=1S/C16H19N3O3/c1-10(20)16(21)19-7-6-13-14(9-19)18-15(17-13)11-4-3-5-12(8-11)22-2/h3-5,8,10,20H,6-7,9H2,1-2H3,(H,17,18)/t10-/m1/s1
• InChIKey: BKHXOSCCWPNMNI-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: (2R)-2-hydroxy-1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: (2R)-1-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-1-oxopropan-2-ol

理论计算性质

JChem

• Acid pKa: 11.672231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2379985
• LogD (pH = 7.4): 0.45073825
• Log P: 0.45434213
• 摩尔折射率: 92.3629 cm^3
• 极化性: 32.074528 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.29
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3