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

• ChemBase编号: 223887
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: N1(C(=O)Nc2cc(C(=O)OC)ccc2C)C(c2c(nc[nH]2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1N(CCc2c1[nH]cn2)C(=O)Nc1cc(ccc1C)C(=O)OC
• InChI: InChI=1S/C23H24N4O4/c1-14-4-5-16(22(28)31-3)12-19(14)26-23(29)27-11-10-18-20(25-13-24-18)21(27)15-6-8-17(30-2)9-7-15/h4-9,12-13,21H,10-11H2,1-3H3,(H,24,25)(H,26,29)
• InChIKey: USYYZPRCAFLPOX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279797
• PubChem CID: 49652569

理论计算性质

• Acid pKa: 12.07275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4883728
• LogD (pH = 7.4): 3.0439103
• Log P: 3.0639462
• 摩尔折射率: 117.3803 cm^3
• 极化性: 44.01038 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 5
• 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