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

• ChemBase ID: 544221
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n1(c(=O)n(nc1C)CC(=O)N[C@@H]1C(=O)NCCCC1)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C19H25N5O3/c1-14-22-24(13-17(25)21-16-9-5-6-11-20-18(16)26)19(27)23(14)12-10-15-7-3-2-4-8-15/h2-4,7-8,16H,5-6,9-13H2,1H3,(H,20,26)(H,21,25)/t16-/m0/s1
• InChIKey: DGSKSXSFWHDNIZ-INIZCTEOSA-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-[(3S)-2-oxoazepan-3-yl]acetamide
• IUPAC Traditional name: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-1,2,4-triazol-1-yl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
• Synonyms: 2-[3-methyl-5-oxo-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-[(3S)-2-oxo-3-azepanyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.385656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.75238395
• LogD (pH = 7.4): 0.75238
• Log P: 0.75238395
• Molar Refractivity: 99.8209 cm^3
• Polarizability: 38.340523 Å^3
• Polar Surface Area: 94.11 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: -1.13
• LOG S: -2.25
• Polar Surface Area: 98.02 Å^2
• Rotatable Bonds: 6