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

• ChemBase ID: 788559
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2cnc(nc2)OC)CCC1)c1ccccc1
• Canonical SMILES: COc1ncc(cn1)CN1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-27-18-20-10-14(11-21-18)12-24-9-5-6-15(13-24)17-22-23-19(26)25(17)16-7-3-2-4-8-16/h2-4,7-8,10-11,15H,5-6,9,12-13H2,1H3,(H,23,26)
• InChIKey: PTOSWMBPNUYQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6324415
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.93550473
• LogD (pH = 7.4): 2.1782587
• Log P: 2.286387
• Molar Refractivity: 101.0983 cm^3
• Polarizability: 38.527412 Å^3
• Polar Surface Area: 82.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.1
• LOG S: -3.27
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 5