1-{2-[4-(1-benzyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}pyrrolidin-2-one

• ChemBase ID: 570529
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(cn(nc1)Cc1ccccc1)C1=CCN(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCN1CCC(=CC1)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O/c26-21-7-4-10-24(21)14-13-23-11-8-19(9-12-23)20-15-22-25(17-20)16-18-5-2-1-3-6-18/h1-3,5-6,8,15,17H,4,7,9-14,16H2
• InChIKey: YRKJUSXGCUVHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(1-benzyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-[4-(1-benzylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl}pyrrolidin-2-one
• Synonyms: 1-{2-[4-(1-benzyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]ethyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.12617737
• LogD (pH = 7.4): 1.5534207
• Log P: 1.975295
• Molar Refractivity: 116.1713 cm^3
• Polarizability: 39.862156 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.24
• LOG S: -3.67
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6