2-{2-[2-(1-phenyl-1H-pyrazol-5-yl)-1H-imidazol-1-yl]ethyl}pyridine

• ChemBase ID: 793802
• Molecular Formular: C19H17N5
• Molecular Mass: 315.37178
• Monoisotopic Mass: 315.14839557
• SMILES: c1(c2n(ccn2)CCc2ncccc2)n(ncc1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)CCn1ccnc1c1ccnn1c1ccccc1
• InChI: InChI=1S/C19H17N5/c1-2-7-17(8-3-1)24-18(9-12-22-24)19-21-13-15-23(19)14-10-16-6-4-5-11-20-16/h1-9,11-13,15H,10,14H2
• InChIKey: NQQXYCDPEODGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(1-phenyl-1H-pyrazol-5-yl)-1H-imidazol-1-yl]ethyl}pyridine
• IUPAC Traditional name: 2-{2-[2-(2-phenylpyrazol-3-yl)imidazol-1-yl]ethyl}pyridine
• Synonyms: 2-{2-[2-(1-phenyl-1H-pyrazol-5-yl)-1H-imidazol-1-yl]ethyl}pyridine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4407182
• LogD (pH = 7.4): 2.9254804
• Log P: 2.9343271
• Molar Refractivity: 103.8832 cm^3
• Polarizability: 36.747215 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 1.9
• LOG S: -1.82