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

• ChemBase ID: 350748
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c1(C2N(Cc3n(ccn3)C)CCc3c2nc[nH]3)n(ncc1)c1ccccc1
• Canonical SMILES: Cn1ccnc1CN1CCc2c(C1c1ccnn1c1ccccc1)nc[nH]2
• InChI: InChI=1S/C20H21N7/c1-25-12-10-21-18(25)13-26-11-8-16-19(23-14-22-16)20(26)17-7-9-24-27(17)15-5-3-2-4-6-15/h2-7,9-10,12,14,20H,8,11,13H2,1H3,(H,22,23)
• InChIKey: BLDBZBDIFZLHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.921988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15903017
• LogD (pH = 7.4): 1.3945518
• Log P: 1.4539273
• Molar Refractivity: 104.719 cm^3
• Polarizability: 40.061676 Å^3
• Polar Surface Area: 67.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -1.62
• Polar Surface Area: 67.56 Å^2
• Rotatable Bonds: 4