5-[2-(ethylamino)ethyl]-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-one

• ChemBase ID: 741248
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: n1(ncc(c1)CN1C(=O)CCC1CCNCC)c1c(OC)cccc1
• Canonical SMILES: CCNCCC1CCC(=O)N1Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C19H26N4O2/c1-3-20-11-10-16-8-9-19(24)22(16)13-15-12-21-23(14-15)17-6-4-5-7-18(17)25-2/h4-7,12,14,16,20H,3,8-11,13H2,1-2H3
• InChIKey: LJOFPLBGUHZPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(ethylamino)ethyl]-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-[2-(ethylamino)ethyl]-1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}pyrrolidin-2-one
• Synonyms: 5-[2-(ethylamino)ethyl]-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8223951
• LogD (pH = 7.4): -1.3553773
• Log P: 1.4088185
• Molar Refractivity: 98.6007 cm^3
• Polarizability: 38.503784 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.94
• LOG S: -2.45
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5