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

• ChemBase ID: 457187
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1(ncn(n1)CCC)NC(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: CCCn1cnc(n1)NC(=O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C17H22N6O2/c1-2-9-22-12-19-16(21-22)20-17(25)18-11-13-5-7-14(8-6-13)23-10-3-4-15(23)24/h5-8,12H,2-4,9-11H2,1H3,(H2,18,20,21,25)
• InChIKey: VRBLTDOQFIZARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.675958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4537957
• LogD (pH = 7.4): 1.4537742
• Log P: 1.453796
• Molar Refractivity: 107.2773 cm^3
• Polarizability: 35.182514 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: 2.51
• LOG S: -3.84
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6