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

• ChemBase ID: 521984
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2ncc[nH]2)CCC1)c1ccccc1
• Canonical SMILES: Cn1nc(n(c1=O)c1ccccc1)C1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H22N6O/c1-22-18(25)24(15-7-3-2-4-8-15)17(21-22)14-6-5-11-23(12-14)13-16-19-9-10-20-16/h2-4,7-10,14H,5-6,11-13H2,1H3,(H,19,20)
• InChIKey: DPKIQDWXYYWRQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9993647
• LogD (pH = 7.4): 1.8205425
• Log P: 1.867155
• Molar Refractivity: 95.2033 cm^3
• Polarizability: 36.43613 Å^3
• Polar Surface Area: 67.83 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: 0.1
• LOG S: -3.06
• Polar Surface Area: 71.74 Å^2
• Rotatable Bonds: 4