5-(2,5-dimethylbenzoyl)-2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 586347
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)c1c(ccc(c1)C)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C22H23N3O2/c1-14-7-8-15(2)18(11-14)22(26)25-10-9-19-20(13-25)24-21(23-19)16-5-4-6-17(12-16)27-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,24)
• InChIKey: FMMVHGNJPLXZHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylbenzoyl)-2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(2,5-dimethylbenzoyl)-2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(2,5-dimethylbenzoyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.679023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.367579
• LogD (pH = 7.4): 3.5802414
• Log P: 3.5838432
• 摩尔折射率: 116.9197 cm^3
• 极化性: 40.676174 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: 3.07
• LOG S: -4.46
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3