1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase ID: 429791
• Molecular Formular: C17H21N7O3
• Molecular Mass: 371.39374
• Monoisotopic Mass: 371.17058757
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)NCc2n(cnn2)CCC)ccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1cccc(c1)N1C(=O)CN(C1=O)C
• InChI: InChI=1S/C17H21N7O3/c1-3-7-23-11-19-21-14(23)9-18-16(26)20-12-5-4-6-13(8-12)24-15(25)10-22(2)17(24)27/h4-6,8,11H,3,7,9-10H2,1-2H3,(H2,18,20,26)
• InChIKey: YNQZZHGEHMOJOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC Traditional name: 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]urea
• Synonyms: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-N'-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.769168
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39546314
• LogD (pH = 7.4): -0.39534798
• Log P: -0.39534467
• Molar Refractivity: 100.3334 cm^3
• Polarizability: 36.455032 Å^3
• Polar Surface Area: 112.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.34
• LOG S: -2.93
• Polar Surface Area: 112.46 Å^2
• Rotatable Bonds: 6