5-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 842024
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)Cc1c2c(oc1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C19H19N3O4/c1-2-11-3-4-17-13(5-11)12(9-26-17)6-18(23)22-8-15-14(20-10-21-15)7-16(22)19(24)25/h3-5,9-10,16H,2,6-8H2,1H3,(H,20,21)(H,24,25)
• InChIKey: HWDLORYGIFMIIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(5-ethyl-1-benzofuran-3-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9428322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1509618
• LogD (pH = 7.4): -1.080419
• Log P: 0.23397435
• 摩尔折射率: 93.6371 cm^3
• 极化性: 36.765934 Å^3
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.42
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 4