5-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 740281
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1cc(OCc2ncccc2)ccc1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C20H20N4O3/c25-20(26)19-9-17-18(23-13-22-17)11-24(19)10-14-4-3-6-16(8-14)27-12-15-5-1-2-7-21-15/h1-8,13,19H,9-12H2,(H,22,23)(H,25,26)
• InChIKey: AUQZOJLJCVAREC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[3-(pyridin-2-ylmethoxy)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.034598
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.935589
• LogD (pH = 7.4): -1.1745915
• Log P: -0.8722812
• 摩尔折射率: 99.17 cm^3
• 极化性: 38.46252 Å^3
• 极化表面积: 91.34 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: 2
• Log P: 0.75
• LOG S: -3.27
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6