1-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-diazinane-2,4-dione

• ChemBase ID: 497519
• Molecular Formular: C19H17N5O2
• Molecular Mass: 347.37058
• Monoisotopic Mass: 347.13822481
• SMILES: C1(=O)N(c2c(c3nc(n[nH]3)Cc3ccccc3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H17N5O2/c25-17-10-11-24(19(26)21-17)15-9-5-4-8-14(15)18-20-16(22-23-18)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,22,23)(H,21,25,26)
• InChIKey: ZUIKLQJYMULTJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)phenyl]-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 1-[2-(5-benzyl-2H-1,2,4-triazol-3-yl)phenyl]-1,3-diazinane-2,4-dione
• Synonyms: 1-[2-(3-benzyl-1H-1,2,4-triazol-5-yl)phenyl]dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.472997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8186586
• LogD (pH = 7.4): 2.567267
• Log P: 2.8231678
• Molar Refractivity: 107.7292 cm^3
• Polarizability: 36.920525 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -3.9
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4