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

• ChemBase ID: 367113
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nc(ncc2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1nccc(n1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-13-19-10-9-16(20-13)23-11-5-6-14(12-23)17-21-22-18(25)24(17)15-7-3-2-4-8-15/h2-4,7-10,14H,5-6,11-12H2,1H3,(H,22,25)
• InChIKey: LTBARTLIFHQJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.630024
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9258056
• LogD (pH = 7.4): 3.7614658
• Log P: 3.7983587
• Molar Refractivity: 95.5129 cm^3
• Polarizability: 35.53134 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.57
• LOG S: -2.14
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3