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

• ChemBase ID: 374794
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: N1(C(c2c(nc[nH]2)CC1)c1ncccc1)C(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]cn2)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C22H20N6O/c29-22(17-6-3-5-16(13-17)14-27-11-4-10-26-27)28-12-8-18-20(25-15-24-18)21(28)19-7-1-2-9-23-19/h1-7,9-11,13,15,21H,8,12,14H2,(H,24,25)
• InChIKey: TYSSZEYFYPBDJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0822735
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2461323
• LogD (pH = 7.4): 1.800017
• Log P: 1.8195164
• Molar Refractivity: 120.3013 cm^3
• Polarizability: 41.212368 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -5.12
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4