5-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 477815
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H21N3O3/c1-18(2)7-12-5-11(3-4-16(12)24-18)8-21-9-14-13(19-10-20-14)6-15(21)17(22)23/h3-5,10,15H,6-9H2,1-2H3,(H,19,20)(H,22,23)
• InChIKey: ADICUKWHFPTLBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.9925235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.78627133
• LogD (pH = 7.4): -1.0289377
• Log P: -0.7276257
• 摩尔折射率: 89.6031 cm^3
• 极化性: 34.492992 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: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -5.04
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3