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

• ChemBase ID: 757424
• Molecular Formular: C21H23N7O
• Molecular Mass: 389.45362
• Monoisotopic Mass: 389.19640839
• SMILES: C1(N(Cc2c(n3nccc3)ccc(c2)OC)CCc2c1nc[nH]2)c1n(ccn1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2c(C1c1nccn1C)nc[nH]2)n1cccn1
• InChI: InChI=1S/C21H23N7O/c1-26-11-8-22-21(26)20-19-17(23-14-24-19)6-10-27(20)13-15-12-16(29-2)4-5-18(15)28-9-3-7-25-28/h3-5,7-9,11-12,14,20H,6,10,13H2,1-2H3,(H,23,24)
• InChIKey: YUPLZLCNXHWNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.902513
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5573863
• LogD (pH = 7.4): 1.6302063
• Log P: 1.6806333
• Molar Refractivity: 111.4549 cm^3
• Polarizability: 42.573215 Å^3
• Polar Surface Area: 76.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.46
• LOG S: -1.42
• Polar Surface Area: 76.79 Å^2
• Rotatable Bonds: 5