3-[1-(5-hydroxypyrazine-2-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 578663
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2ncc(nc2)O)CC1)c1ccccc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H18N6O3/c25-15-11-19-14(10-20-15)17(26)23-8-6-12(7-9-23)16-21-22-18(27)24(16)13-4-2-1-3-5-13/h1-5,10-12H,6-9H2,(H,20,25)(H,22,27)
• InChIKey: KCTYNVLGRXUTFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-hydroxypyrazine-2-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(5-hydroxypyrazine-2-carbonyl)piperidin-4-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(5-hydroxypyrazin-2-yl)carbonyl]piperidin-4-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.362037
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1308116
• LogD (pH = 7.4): 1.1263651
• Log P: 1.1308684
• Molar Refractivity: 96.1165 cm^3
• Polarizability: 36.149944 Å^3
• Polar Surface Area: 111.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.23
• LOG S: -2.13
• Polar Surface Area: 117.0 Å^2
• Rotatable Bonds: 3