3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1-(1-propyl-1H-pyrazol-5-yl)urea

• ChemBase ID: 315435
• Molecular Formular: C14H23N5O3
• Molecular Mass: 309.36412
• Monoisotopic Mass: 309.18008962
• SMILES: c1(NC(=O)NC2CC(=O)N(C2)CCOC)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1NC(=O)NC1CC(=O)N(C1)CCOC
• InChI: InChI=1S/C14H23N5O3/c1-3-6-19-12(4-5-15-19)17-14(21)16-11-9-13(20)18(10-11)7-8-22-2/h4-5,11H,3,6-10H2,1-2H3,(H2,16,17,21)
• InChIKey: KCOWNYKVKYNUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1-(1-propyl-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-1-(2-propylpyrazol-3-yl)urea
• Synonyms: N-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]-N'-(1-propyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.317962
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30582657
• LogD (pH = 7.4): -0.30576104
• Log P: -0.3057597
• Molar Refractivity: 93.068 cm^3
• Polarizability: 30.90652 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.03
• LOG S: -2.79
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7