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

• ChemBase ID: 495338
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2nc[nH]c2)CCC1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)C1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H20N6O/c24-17-21-20-16(23(17)15-6-2-1-3-7-15)13-5-4-8-22(10-13)11-14-9-18-12-19-14/h1-3,6-7,9,12-13H,4-5,8,10-11H2,(H,18,19)(H,21,24)
• InChIKey: OAYFKVDLZHJTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.631651
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47317323
• LogD (pH = 7.4): 1.5487294
• Log P: 1.6517844
• Molar Refractivity: 90.4574 cm^3
• Polarizability: 34.596172 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: -0.28
• LOG S: -2.64
• Polar Surface Area: 82.6 Å^2
• Rotatable Bonds: 4