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

• ChemBase ID: 409255
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2n(cnn2)CCC)cc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C16H18N6O3/c1-2-7-21-10-18-20-13(21)8-17-15(24)11-3-5-12(6-4-11)22-9-14(23)19-16(22)25/h3-6,10H,2,7-9H2,1H3,(H,17,24)(H,19,23,25)
• InChIKey: ONSCZSCEHPJZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064495
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.67278093
• LogD (pH = 7.4): -0.68174267
• Log P: -0.6725453
• Molar Refractivity: 90.9754 cm^3
• Polarizability: 33.278538 Å^3
• Polar Surface Area: 109.22 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: -0.38
• LOG S: -2.68
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 6