5-{2-[4-(methylsulfanyl)phenyl]acetyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 651099
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C16H17N3O3S/c1-23-11-4-2-10(3-5-11)6-15(20)19-8-13-12(17-9-18-13)7-14(19)16(21)22/h2-5,9,14H,6-8H2,1H3,(H,17,18)(H,21,22)
• InChIKey: FZWQZOKGEHXYFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(methylsulfanyl)phenyl]acetyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{2-[4-(methylsulfanyl)phenyl]acetyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[4-(methylthio)phenyl]acetyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4485037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38390177
• LogD (pH = 7.4): -1.6077526
• Log P: -0.30660203
• 摩尔折射率: 87.9127 cm^3
• 极化性: 33.688778 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.44
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4