4-{[4-(quinolin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 674121
• Molecular Formular: C20H18N6O2
• Molecular Mass: 374.39592
• Monoisotopic Mass: 374.14912385
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C(c2c([nH]cn2)CC1)c1c2c(ncc1)cccc2
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(C1c1ccnc3c1cccc3)nc[nH]2
• InChI: InChI=1S/C20H18N6O2/c27-20(28)17-12(9-24-25-17)10-26-8-6-16-18(23-11-22-16)19(26)14-5-7-21-15-4-2-1-3-13(14)15/h1-5,7,9,11,19H,6,8,10H2,(H,22,23)(H,24,25)(H,27,28)
• InChIKey: IFSPNSGEQKHYAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(quinolin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[4-(quinolin-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-[(4-quinolin-4-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9546742
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.2815788
• LogD (pH = 7.4): -0.4848542
• Log P: 0.25740644
• Molar Refractivity: 103.7942 cm^3
• Polarizability: 40.164215 Å^3
• Polar Surface Area: 110.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.12
• LOG S: -3.14
• Polar Surface Area: 110.79 Å^2
• Rotatable Bonds: 4