2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide

• ChemBase ID: 532161
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: n1(c(=O)n(nc1C)CC(=O)N[C@@H]1CC[C@H](CC1)O)CCc1ccccc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C19H26N4O3/c1-14-21-23(13-18(25)20-16-7-9-17(24)10-8-16)19(26)22(14)12-11-15-5-3-2-4-6-15/h2-6,16-17,24H,7-13H2,1H3,(H,20,25)/t16-,17-
• InChIKey: YBVIEHDHPIOKGC-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• IUPAC Traditional name: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.879844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2078968
• LogD (pH = 7.4): 1.2078968
• Log P: 1.2078968
• Molar Refractivity: 97.8138 cm^3
• Polarizability: 37.733673 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.6
• LOG S: -2.61
• Polar Surface Area: 89.15 Å^2
• Rotatable Bonds: 6