1-{4-[5-(furan-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenyl}-1H-pyrazole

• ChemBase ID: 659141
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c12C(N(Cc3cocc3)CCc1[nH]cn2)c1ccc(n2nccc2)cc1
• Canonical SMILES: c1nc2c([nH]1)CCN(C2c1ccc(cc1)n1cccn1)Cc1cocc1
• InChI: InChI=1S/C20H19N5O/c1-8-23-25(9-1)17-4-2-16(3-5-17)20-19-18(21-14-22-19)6-10-24(20)12-15-7-11-26-13-15/h1-5,7-9,11,13-14,20H,6,10,12H2,(H,21,22)
• InChIKey: CEDGKAAVRPKBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.346314
• LogD (pH = 7.4): 2.4078605
• Log P: 2.495799
• Molar Refractivity: 100.1764 cm^3
• Polarizability: 38.34718 Å^3
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -3.0
• Polar Surface Area: 62.88 Å^2
• Rotatable Bonds: 4