4-(5-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine

• ChemBase ID: 591901
• Molecular Formular: C23H24N6
• Molecular Mass: 384.47686
• Monoisotopic Mass: 384.2062448
• SMILES: c12C(N(Cc3cn(nc3)c3cc(c(cc3)C)C)CCc1[nH]cn2)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1C)n1ncc(c1)CN1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C23H24N6/c1-16-3-4-20(11-17(16)2)29-14-18(12-27-29)13-28-10-7-21-22(26-15-25-21)23(28)19-5-8-24-9-6-19/h3-6,8-9,11-12,14-15,23H,7,10,13H2,1-2H3,(H,25,26)
• InChIKey: WAQYJYLAKHKBQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC Traditional name: 4-(5-{[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• Synonyms: 5-{[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-pyridin-4-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2019734
• LogD (pH = 7.4): 3.104419
• Log P: 3.164724
• Molar Refractivity: 115.5885 cm^3
• Polarizability: 44.130665 Å^3
• Polar Surface Area: 62.63 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: 1.76
• LOG S: -2.21
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4