1-ethyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 562082
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: C1(C(=O)NCC2(CC2)Cn2cncc2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C15H22N4O2/c1-2-19-8-12(7-13(19)20)14(21)17-9-15(3-4-15)10-18-6-5-16-11-18/h5-6,11-12H,2-4,7-10H2,1H3,(H,17,21)
• InChIKey: QAYXYCSACOGPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-ethyl-N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-ethyl-N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.540554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2612445
• LogD (pH = 7.4): -0.7969947
• Log P: -0.72890395
• Molar Refractivity: 78.471 cm^3
• Polarizability: 30.231 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.05
• LOG S: -1.73
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6