2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 528412
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(cc1)CCC2)Cn1nc(ccc1=O)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cn1nc(C)ccc1=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H20N6O2/c1-12-5-8-19(27)24(22-12)11-18-21-17(10-16(20)26)23-25(18)15-7-6-13-3-2-4-14(13)9-15/h5-9H,2-4,10-11H2,1H3,(H2,20,26)
• InChIKey: KVVPZLRWEAJTAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1H-inden-5-yl)-5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-{1-(2,3-dihydro-1H-inden-5-yl)-5-[(3-methyl-6-oxopyridazin-1(6H)-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.500591
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.799692
• LogD (pH = 7.4): 1.7997359
• Log P: 1.7997365
• Molar Refractivity: 102.4814 cm^3
• Polarizability: 38.077374 Å^3
• Polar Surface Area: 106.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -2.33
• Polar Surface Area: 108.69 Å^2
• Rotatable Bonds: 5