3-(5-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)phenol

• ChemBase ID: 759325
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(O)ccc1)Cc1n(ccc1)c1cnccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C22H21N5O/c28-19-7-1-4-16(12-19)22-21-20(24-15-25-21)8-11-26(22)14-18-6-3-10-27(18)17-5-2-9-23-13-17/h1-7,9-10,12-13,15,22,28H,8,11,14H2,(H,24,25)
• InChIKey: LELDPWMUHMOYQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.385794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5226806
• LogD (pH = 7.4): 2.562418
• Log P: 2.630017
• Molar Refractivity: 118.7552 cm^3
• Polarizability: 42.109043 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: 1.07
• LOG S: -1.23
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4