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

• ChemBase ID: 487509
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: C1(=O)N(c2c(c3nc(n[nH]3)C3CC3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H15N5O2/c21-12-7-8-20(15(22)16-12)11-4-2-1-3-10(11)14-17-13(18-19-14)9-5-6-9/h1-4,9H,5-8H2,(H,16,21,22)(H,17,18,19)
• InChIKey: PKKGXFLQHXTEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.834361
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7302508
• LogD (pH = 7.4): 1.6006624
• Log P: 1.7322476
• Molar Refractivity: 90.4065 cm^3
• Polarizability: 30.309235 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.05
• LOG S: -1.78
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3