4-benzyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 573752
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1nc(sc1)C)Cc1ccccc1
• Canonical SMILES: Cc1scc(n1)Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C19H23N5OS/c1-14-21-17(13-26-14)12-24-19(25)23(11-15-5-3-2-4-6-15)18(22-24)16-7-9-20-10-8-16/h2-6,13,16,20H,7-12H2,1H3
• InChIKey: FZESUSIVNUYHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.92761344
• LogD (pH = 7.4): -0.26550776
• Log P: 2.3033473
• Molar Refractivity: 101.7427 cm^3
• Polarizability: 39.175373 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: 0.62
• LOG S: -2.42
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5