1-[(6-methylpyridin-2-yl)methyl]-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 830522
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc(ccc1)C)c1ccccc1
• Canonical SMILES: Cc1cccc(n1)Cn1nc(n(c1=O)c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C21H25N5O/c1-16-6-5-7-18(23-16)15-25-21(27)26(19-8-3-2-4-9-19)20(24-25)14-17-10-12-22-13-11-17/h2-9,17,22H,10-15H2,1H3
• InChIKey: HRSHVICRAUZXJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-methylpyridin-2-yl)methyl]-4-phenyl-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-[(6-methylpyridin-2-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• Synonyms: 2-[(6-methylpyridin-2-yl)methyl]-4-phenyl-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6824906
• LogD (pH = 7.4): -0.21740068
• Log P: 2.5572743
• Molar Refractivity: 104.2683 cm^3
• Polarizability: 40.484035 Å^3
• Polar Surface Area: 60.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -2.65
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5