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

• ChemBase编号: 575799
• 分子式: C13H12Cl2N4O2
• 平均质量: 327.16598
• 单一同位素质量: 326.033731
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)Cc1c(Cl)cncc1Cl
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C13H12Cl2N4O2/c14-8-3-16-4-9(15)7(8)5-19-2-1-10-11(18-6-17-10)12(19)13(20)21/h3-4,6,12H,1-2,5H2,(H,17,18)(H,20,21)
• InChIKey: QREYNYYYLMRDDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.570176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.041845717
• LogD (pH = 7.4): -0.8327578
• Log P: -0.05950466
• 摩尔折射率: 78.3762 cm^3
• 极化性: 30.19643 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -4.13
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3