4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase ID: 520376
• Molecular Formular: C17H20N6O3
• Molecular Mass: 356.3791
• Monoisotopic Mass: 356.15968853
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(Cc2n(cnn2)C(C)C)C)cc1
• Canonical SMILES: CC(n1cnnc1CN(C(=O)c1ccc(cc1)N1CC(=O)NC1=O)C)C
• InChI: InChI=1S/C17H20N6O3/c1-11(2)23-10-18-20-14(23)8-21(3)16(25)12-4-6-13(7-5-12)22-9-15(24)19-17(22)26/h4-7,10-11H,8-9H2,1-3H3,(H,19,24,26)
• InChIKey: KMFBZEHPFZKTIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC Traditional name: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylbenzamide
• Synonyms: 4-(2,4-dioxo-1-imidazolidinyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064493
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.55504596
• LogD (pH = 7.4): -0.56401396
• Log P: -0.5548166
• Molar Refractivity: 95.7669 cm^3
• Polarizability: 35.105656 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.99
• LOG S: -2.26
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 5