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

• ChemBase ID: 727253
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2nc(c[nH]2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H22N6O/c1-13-10-19-16(20-13)12-23-9-5-6-14(11-23)17-21-22-18(25)24(17)15-7-3-2-4-8-15/h2-4,7-8,10,14H,5-6,9,11-12H2,1H3,(H,19,20)(H,22,25)
• InChIKey: BSMPDBNQSJMARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.630688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7746077
• LogD (pH = 7.4): 1.7213418
• Log P: 1.774849
• Molar Refractivity: 94.8981 cm^3
• Polarizability: 36.36076 Å^3
• Polar Surface Area: 76.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -2.35
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 4