4-{1-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}pyridine

• ChemBase ID: 586119
• Molecular Formular: C19H17N5
• Molecular Mass: 315.37178
• Monoisotopic Mass: 315.14839557
• SMILES: n1(c(ncc1)c1ccncc1)Cc1cn(nc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cn1ncc(c1)Cn1ccnc1c1ccncc1
• InChI: InChI=1S/C19H17N5/c1-2-4-16(5-3-1)14-24-15-17(12-22-24)13-23-11-10-21-19(23)18-6-8-20-9-7-18/h1-12,15H,13-14H2
• InChIKey: NUABKELXECSSFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}pyridine
• IUPAC Traditional name: 4-{1-[(1-benzylpyrazol-4-yl)methyl]imidazol-2-yl}pyridine
• Synonyms: 4-{1-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2046685
• LogD (pH = 7.4): 2.7449667
• Log P: 2.762356
• Molar Refractivity: 114.9828 cm^3
• Polarizability: 36.046288 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.58
• LOG S: -2.85
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5