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

• ChemBase ID: 341654
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ccc(n2cncc2)cc1)Cc1c(O)cccc1
• Canonical SMILES: Oc1ccccc1CN1CCc2c(C1c1ccc(cc1)n1cncc1)nc[nH]2
• InChI: InChI=1S/C22H21N5O/c28-20-4-2-1-3-17(20)13-26-11-9-19-21(25-14-24-19)22(26)16-5-7-18(8-6-16)27-12-10-23-15-27/h1-8,10,12,14-15,22,28H,9,11,13H2,(H,24,25)
• InChIKey: OTYXHESDYNMRDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.81288
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17663406
• LogD (pH = 7.4): 2.2207844
• Log P: 2.4616938
• Molar Refractivity: 119.2306 cm^3
• Polarizability: 42.10871 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -1.57
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4