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

• ChemBase ID: 748057
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: N1(C(c2c([nH]cn2)CC1)c1nc[nH]c1)Cc1n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCc2c(C1c1nc[nH]c1)nc[nH]2
• InChI: InChI=1S/C20H21N7O/c1-28-15-4-2-14(3-5-15)27-9-7-22-18(27)11-26-8-6-16-19(25-13-24-16)20(26)17-10-21-12-23-17/h2-5,7,9-10,12-13,20H,6,8,11H2,1H3,(H,21,23)(H,24,25)
• InChIKey: SEIMVVVOICLUPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.539514
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.36297342
• LogD (pH = 7.4): 1.1504653
• Log P: 1.2157751
• Molar Refractivity: 115.6227 cm^3
• Polarizability: 40.82102 Å^3
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.95
• LOG S: -1.74
• Polar Surface Area: 87.65 Å^2
• Rotatable Bonds: 5