3-(5-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine

• ChemBase ID: 728089
• Molecular Formular: C22H22N6
• Molecular Mass: 370.45028
• Monoisotopic Mass: 370.19059473
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnccc1)Cc1c(Cn2nccc2)cccc1
• Canonical SMILES: c1ccc(cn1)C1N(CCc2c1nc[nH]2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H22N6/c1-2-6-19(15-28-11-4-10-26-28)18(5-1)14-27-12-8-20-21(25-16-24-20)22(27)17-7-3-9-23-13-17/h1-7,9-11,13,16,22H,8,12,14-15H2,(H,24,25)
• InChIKey: DNBDQELHOIBPMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9382925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2519201
• LogD (pH = 7.4): 2.1439552
• Log P: 2.2043958
• Molar Refractivity: 120.6604 cm^3
• Polarizability: 41.67532 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -1.18
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5