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

• ChemBase ID: 606907
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: n1(c(n[nH]c1=O)CC1CCN(c2nc(ncc2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-14-20-10-7-17(21-14)24-11-8-15(9-12-24)13-18-22-23-19(26)25(18)16-5-3-2-4-6-16/h2-7,10,15H,8-9,11-13H2,1H3,(H,23,26)
• InChIKey: NRRDAFJSVZMQPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640422
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.965917
• LogD (pH = 7.4): 3.8066175
• Log P: 3.8439276
• Molar Refractivity: 100.242 cm^3
• Polarizability: 37.36973 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.53
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4