(5-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 838806
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1cc3nc([nH]c3cc1)CO)C2
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-12-19-22-15-7-6-14(10-17(15)23-19)21(28)26-9-8-16-18(11-26)25-20(24-16)13-4-2-1-3-5-13/h1-7,10,27H,8-9,11-12H2,(H,22,23)(H,24,25)
• InChIKey: VKLLRCSTGNOTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (5-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-1,3-benzodiazol-2-yl)methanol
• Synonyms: {5-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]-1H-benzimidazol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.653274
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0597261
• LogD (pH = 7.4): 1.3023833
• Log P: 1.3067465
• Molar Refractivity: 115.4275 cm^3
• Polarizability: 41.403915 Å^3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.44
• LOG S: -2.3
• Polar Surface Area: 97.9 Å^2
• Rotatable Bonds: 3