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

• ChemBase ID: 575799
• Molecular Formular: C13H12Cl2N4O2
• Molecular Mass: 327.16598
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-dichloropyridin-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-[(3,5-dichloropyridin-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-[(3,5-dichloro-4-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.570176
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.041845717
• LogD (pH = 7.4): -0.8327578
• Log P: -0.05950466
• Molar Refractivity: 78.3762 cm^3
• Polarizability: 30.19643 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.55
• LOG S: -4.13
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 3