1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

• ChemBase ID: 690563
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: n1nccn1CCCNC(=O)Nc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCCC1=O)NCCCn1nncc1
• InChI: InChI=1S/C16H20N6O2/c23-15-3-1-11-22(15)14-6-4-13(5-7-14)19-16(24)17-8-2-10-21-12-9-18-20-21/h4-7,9,12H,1-3,8,10-11H2,(H2,17,19,24)
• InChIKey: XNJARVMQDRZLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.722756
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33852333
• LogD (pH = 7.4): 0.33853066
• Log P: 0.33853096
• Molar Refractivity: 101.5834 cm^3
• Polarizability: 33.42777 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.23
• LOG S: -3.1
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6