methyl 4-({4-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}amino)benzoate

• ChemBase编号: 223469
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N1(C(=O)Nc2ccc(C(=O)OC)cc2)C(c2c(nc[nH]2)CC1)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCc2c(C1c1ccccc1)[nH]cn2
• InChI: InChI=1S/C21H20N4O3/c1-28-20(26)15-7-9-16(10-8-15)24-21(27)25-12-11-17-18(23-13-22-17)19(25)14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3,(H,22,23)(H,24,27)
• InChIKey: VSUKQSTVCDLUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-phenyl-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}amino)benzoate
• IUPAC传统名: methyl 4-{4-phenyl-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonylamino}benzoate

登记号

• PubChem SID: 164279379
• PubChem CID: 49652251

理论计算性质

• Acid pKa: 11.985789
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1326225
• LogD (pH = 7.4): 2.688158
• Log P: 2.7081962
• 摩尔折射率: 105.8759 cm^3
• 极化性: 39.71764 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds