4-(1-benzyl-1H-pyrazol-4-yl)-1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,3,6-tetrahydropyridine

• ChemBase ID: 474744
• Molecular Formular: C21H24N4
• Molecular Mass: 332.44206
• Monoisotopic Mass: 332.20009679
• SMILES: c1(cn(nc1)Cc1ccccc1)C1=CCN(CC1)CCn1cccc1
• Canonical SMILES: c1ccc(cc1)Cn1ncc(c1)C1=CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C21H24N4/c1-2-6-19(7-3-1)17-25-18-21(16-22-25)20-8-12-24(13-9-20)15-14-23-10-4-5-11-23/h1-8,10-11,16,18H,9,12-15,17H2
• InChIKey: HTVFABWHJOQGJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzyl-1H-pyrazol-4-yl)-1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 4-(1-benzylpyrazol-4-yl)-1-[2-(pyrrol-1-yl)ethyl]-3,6-dihydro-2H-pyridine
• Synonyms: 4-(1-benzyl-1H-pyrazol-4-yl)-1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.3563366
• Log P: 3.6080341
• Molar Refractivity: 114.7302 cm^3
• Polarizability: 39.27178 Å^3
• Polar Surface Area: 25.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6321895

供应商提供(Chembridge)

• Log P: 3.44
• LOG S: -3.55
• Polar Surface Area: 25.99 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 0