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

• ChemBase ID: 710421
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: n1(c(=O)n(nc1C)CC(=O)N(Cc1n(ccn1)C)C)CCc1ccccc1
• Canonical SMILES: O=C(N(Cc1nccn1C)C)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C19H24N6O2/c1-15-21-25(14-18(26)23(3)13-17-20-10-12-22(17)2)19(27)24(15)11-9-16-7-5-4-6-8-16/h4-8,10,12H,9,11,13-14H2,1-3H3
• InChIKey: NIGIMJISWPXGNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.535485
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3730096
• LogD (pH = 7.4): 0.90418595
• Log P: 0.9218665
• Molar Refractivity: 101.8179 cm^3
• Polarizability: 38.641853 Å^3
• Polar Surface Area: 74.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.55
• LOG S: -2.73
• Polar Surface Area: 77.95 Å^2
• Rotatable Bonds: 7