5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 650064
• Molecular Formular: C12H14ClN5O2
• Molecular Mass: 295.72486
• Monoisotopic Mass: 295.08360239
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)CCn1ncc(c1)Cl
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1CCn1ncc(c1)Cl
• InChI: InChI=1S/C12H14ClN5O2/c13-8-4-16-18(5-8)2-1-17-6-10-9(14-7-15-10)3-11(17)12(19)20/h4-5,7,11H,1-3,6H2,(H,14,15)(H,19,20)
• InChIKey: AKWSBWRVZUPCTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-[2-(4-chloropyrazol-1-yl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1764052
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7592679
• LogD (pH = 7.4): -2.46441
• Log P: -1.7626607
• Molar Refractivity: 83.9579 cm^3
• Polarizability: 27.843987 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.57
• LOG S: -3.91
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4