5-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 611877
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: C1(c2c([nH]cn2)CCN1Cc1ccc(n2cncc2)cc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C17H17N5O2/c23-17(24)16-15-14(19-10-20-15)5-7-21(16)9-12-1-3-13(4-2-12)22-8-6-18-11-22/h1-4,6,8,10-11,16H,5,7,9H2,(H,19,20)(H,23,24)
• InChIKey: WCNMSKDEWDVUCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9706589
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7494706
• LogD (pH = 7.4): -1.0178268
• Log P: -0.9922342
• 摩尔折射率: 98.8719 cm^3
• 极化性: 34.2556 Å^3
• 极化表面积: 87.04 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: 0.11
• LOG S: -5.03
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4