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

• ChemBase ID: 323531
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(cc1)CCC2)CN1C(=O)CCCCC1
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1ccc2c(c1)CCC2)CN1CCCCCC1=O
• InChI: InChI=1S/C20H25N5O2/c21-17(26)12-18-22-19(13-24-10-3-1-2-7-20(24)27)25(23-18)16-9-8-14-5-4-6-15(14)11-16/h8-9,11H,1-7,10,12-13H2,(H2,21,26)
• InChIKey: PMEPVNZQIQISLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.658146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2596638
• LogD (pH = 7.4): 2.2596688
• Log P: 2.2596688
• Molar Refractivity: 103.5039 cm^3
• Polarizability: 39.423786 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.84
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 5