2-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)pyridine

• ChemBase ID: 701525
• Molecular Formular: C19H20N4
• Molecular Mass: 304.3889
• Monoisotopic Mass: 304.16879666
• SMILES: N1(C(c2ncccc2)CCC1)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: C1CN(C(C1)c1ccccn1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H20N4/c1-2-10-20-18(8-1)19-9-4-12-22(19)15-16-6-3-7-17(14-16)23-13-5-11-21-23/h1-3,5-8,10-11,13-14,19H,4,9,12,15H2
• InChIKey: ZEJLJLYXMFZIBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)pyridine
• IUPAC Traditional name: 2-(1-{[3-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)pyridine
• Synonyms: 2-{1-[3-(1H-pyrazol-1-yl)benzyl]pyrrolidin-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8217468
• LogD (pH = 7.4): 2.5739555
• Log P: 3.2064874
• Molar Refractivity: 92.1822 cm^3
• Polarizability: 36.148827 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.92
• LOG S: -1.61
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4