2-[1-(2,3-dihydro-1H-inden-4-yl)-5-{5-[(dimethylamino)methyl]furan-2-yl}-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 591107
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(c(nc(n1)CC(=O)N)c1oc(cc1)CN(C)C)c1c2c(ccc1)CCC2
• Canonical SMILES: CN(Cc1ccc(o1)c1nc(nn1c1cccc2c1CCC2)CC(=O)N)C
• InChI: InChI=1S/C20H23N5O2/c1-24(2)12-14-9-10-17(27-14)20-22-19(11-18(21)26)23-25(20)16-8-4-6-13-5-3-7-15(13)16/h4,6,8-10H,3,5,7,11-12H2,1-2H3,(H2,21,26)
• InChIKey: ZIZYODNWOMDRTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-{5-[(dimethylamino)methyl]furan-2-yl}-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-{5-[(dimethylamino)methyl]furan-2-yl}-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-(1-(2,3-dihydro-1H-inden-4-yl)-5-{5-[(dimethylamino)methyl]-2-furyl}-1H-1,2,4-triazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.748275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09391947
• LogD (pH = 7.4): 1.6933173
• Log P: 2.7412436
• Molar Refractivity: 115.1784 cm^3
• Polarizability: 40.247524 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -3.9
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 6