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

• ChemBase ID: 510782
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nc(ccn2)OC)CCC1)c1ccccc1
• Canonical SMILES: COc1ccnc(n1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c1-26-15-9-10-19-17(20-15)23-11-5-6-13(12-23)16-21-22-18(25)24(16)14-7-3-2-4-8-14/h2-4,7-10,13H,5-6,11-12H2,1H3,(H,22,25)
• InChIKey: XJHXYUNCUPYRSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-[1-(4-methoxy-2-pyrimidinyl)-3-piperidinyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.253859
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9980426
• LogD (pH = 7.4): 3.0412495
• Log P: 3.0474916
• Molar Refractivity: 97.2977 cm^3
• Polarizability: 36.310463 Å^3
• Polar Surface Area: 82.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -3.64
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 4