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

• ChemBase ID: 629300
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(O)ccc1)Cc1n(ncc1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C22H21N5O/c28-19-8-4-5-16(13-19)22-21-20(23-15-24-21)10-12-26(22)14-18-9-11-25-27(18)17-6-2-1-3-7-17/h1-9,11,13,15,22,28H,10,12,14H2,(H,23,24)
• InChIKey: LAROOFRHVBAPSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(1-phenyl-1H-pyrazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• IUPAC Traditional name: 3-{5-[(2-phenylpyrazol-3-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• Synonyms: 3-{5-[(1-phenyl-1H-pyrazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3855715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1430225
• LogD (pH = 7.4): 2.918535
• Log P: 2.9719894
• Molar Refractivity: 109.5214 cm^3
• Polarizability: 42.100628 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: 1.6
• LOG S: -1.69
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4