3-[2-(1H-imidazol-1-yl)propyl]-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 454178
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(c2cc(NC(=O)NCC(n3cncc3)C)ccc2C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)N1CCCC1=O)C)NCC(n1cncc1)C
• InChI: InChI=1S/C18H23N5O2/c1-13-5-6-15(10-16(13)23-8-3-4-17(23)24)21-18(25)20-11-14(2)22-9-7-19-12-22/h5-7,9-10,12,14H,3-4,8,11H2,1-2H3,(H2,20,21,25)
• InChIKey: PSPFETBEJAWCHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-imidazol-1-yl)propyl]-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[2-(imidazol-1-yl)propyl]-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-[2-(1H-imidazol-1-yl)propyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.673852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7382818
• LogD (pH = 7.4): 1.2028719
• Log P: 1.2667894
• Molar Refractivity: 96.7691 cm^3
• Polarizability: 36.046463 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.31
• LOG S: -2.81
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5