5-[2-(3-propanamidophenoxy)acetyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 776445
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)C(=O)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N1Cc2[nH]cnc2CC1C(=O)O
• InChI: InChI=1S/C18H20N4O5/c1-2-16(23)21-11-4-3-5-12(6-11)27-9-17(24)22-8-14-13(19-10-20-14)7-15(22)18(25)26/h3-6,10,15H,2,7-9H2,1H3,(H,19,20)(H,21,23)(H,25,26)
• InChIKey: YVCYRLCHPGJUEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-propanamidophenoxy)acetyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[2-(3-propanamidophenoxy)acetyl]-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[3-(propionylamino)phenoxy]acetyl}-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.211904
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.19654
• LogD (pH = 7.4): -2.3123102
• Log P: -1.140841
• 摩尔折射率: 95.7179 cm^3
• 极化性: 36.284058 Å^3
• 极化表面积: 124.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.19
• LOG S: -3.39
• 极化表面积: 124.62 Å^2
• 可自由旋转的化学键: 6