1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one

• ChemBase编号: 780808
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)C(C)(C)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C(C)(C)C
• InChI: InChI=1S/C18H23N3O2/c1-18(2,3)17(22)21-10-9-14-15(11-21)20-16(19-14)12-5-7-13(23-4)8-6-12/h5-8H,9-11H2,1-4H3,(H,19,20)
• InChIKey: YWRNUKHWBBWOIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2,2-dimethylpropan-1-one
• 别名: 5-(2,2-dimethylpropanoyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.804599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2408752
• LogD (pH = 7.4): 2.497744
• Log P: 2.5023623
• 摩尔折射率: 99.8692 cm^3
• 极化性: 35.12862 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.77
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3