1-[2-(4-methoxyphenyl)ethyl]-4-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyrrolidin-2-one

• ChemBase ID: 863047
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: N1(C(=O)CC(C1)NCc1cn(nc1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NCc1cnn(c1)C
• InChI: InChI=1S/C18H24N4O2/c1-21-12-15(11-20-21)10-19-16-9-18(23)22(13-16)8-7-14-3-5-17(24-2)6-4-14/h3-6,11-12,16,19H,7-10,13H2,1-2H3
• InChIKey: ZXDZDRFKZUJUOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-4-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]-4-{[(1-methylpyrazol-4-yl)methyl]amino}pyrrolidin-2-one
• Synonyms: 1-[2-(4-methoxyphenyl)ethyl]-4-{[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4210179
• LogD (pH = 7.4): 0.31335795
• Log P: 1.0585655
• Molar Refractivity: 104.141 cm^3
• Polarizability: 35.90202 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.01
• LOG S: -2.14
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6