4-[4-(1H-indol-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutanoic acid

• ChemBase编号: 119887
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: C1(c2c(nc[nH]2)CCN1C(=O)CCC(=O)O)c1c2c([nH]cc2)ccc1
• Canonical SMILES: OC(=O)CCC(=O)N1CCc2c(C1c1cccc3c1cc[nH]3)[nH]cn2
• InChI: InChI=1S/C18H18N4O3/c23-15(4-5-16(24)25)22-9-7-14-17(21-10-20-14)18(22)12-2-1-3-13-11(12)6-8-19-13/h1-3,6,8,10,18-19H,4-5,7,9H2,(H,20,21)(H,24,25)
• InChIKey: CKBVXYJEFWFZOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-indol-4-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutanoic acid
• IUPAC传统名: 4-[4-(1H-indol-4-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-oxobutanoic acid
• 别名: 4-(4-(1H-indol-4-yl)-6,7-dihydro-3H-imidazo[4,5-c]pyridin-5(4H)-yl)-4-oxobutanoic acid

登记号

• PubChem SID: 162108147
• PubChem CID: 42648445

理论计算性质

• Acid pKa: 4.1433573
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.56922704
• LogD (pH = 7.4): -1.7511038
• Log P: -0.4937371
• 摩尔折射率: 90.6986 cm^3
• 极化性: 35.813496 Å^3
• 极化表面积: 102.08 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