5-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 315857
• 分子式: C20H19N3O5
• 平均质量: 381.38196
• 单一同位素质量: 381.13247072
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1c(cc(o1)COc1ccccc1)C
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1oc(cc1C)COc1ccccc1
• InChI: InChI=1S/C20H19N3O5/c1-12-9-14(10-27-13-5-3-2-4-6-13)28-18(12)19(24)23-8-7-15-16(22-11-21-15)17(23)20(25)26/h2-6,9,11,17H,7-8,10H2,1H3,(H,21,22)(H,25,26)
• InChIKey: WARHVWVKCUDVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[3-methyl-5-(phenoxymethyl)furan-2-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[3-methyl-5-(phenoxymethyl)-2-furoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.192186
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36162952
• LogD (pH = 7.4): -0.88832897
• Log P: 0.4432446
• 摩尔折射率: 99.638 cm^3
• 极化性: 37.54407 Å^3
• 极化表面积: 108.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.9
• 极化表面积: 108.66 Å^2
• 可自由旋转的化学键: 5