4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1-[(4-methoxyphenyl)methyl]-1H-pyrazole

• ChemBase ID: 819327
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(nc2c([nH]1)CCNC2)c1cn(nc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C17H19N5O/c1-23-14-4-2-12(3-5-14)10-22-11-13(8-19-22)17-20-15-6-7-18-9-16(15)21-17/h2-5,8,11,18H,6-7,9-10H2,1H3,(H,20,21)
• InChIKey: GTCVLXLLINRWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1-[(4-methoxyphenyl)methyl]-1H-pyrazole
• IUPAC Traditional name: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-1-[(4-methoxyphenyl)methyl]pyrazole
• Synonyms: 2-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.714773
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3059256
• LogD (pH = 7.4): 0.42375863
• Log P: 1.2452168
• Molar Refractivity: 110.1169 cm^3
• Polarizability: 34.333992 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.96
• LOG S: -1.27
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4