5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 438102
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: C1(c2c([nH]cn2)CCN1Cc1nnn(c1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C16H16N6O2/c23-16(24)15-14-13(17-10-18-14)6-7-21(15)8-11-9-22(20-19-11)12-4-2-1-3-5-12/h1-5,9-10,15H,6-8H2,(H,17,18)(H,23,24)
• InChIKey: LINBRXVWFKWOQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.59405255
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.29276124
• LogD (pH = 7.4): -1.038038
• Log P: -0.3242108
• 摩尔折射率: 87.12 cm^3
• 极化性: 33.386673 Å^3
• 极化表面积: 99.93 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: 6
• 质子供体: 2
• Log P: -0.07
• LOG S: -4.88
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 4