2-[1-(2,3-dihydro-1H-inden-2-yl)-5-[(1S)-1-(methylamino)ethyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 729396
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1(c(nc(n1)CC(=O)N)[C@@H](NC)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CN[C@H](c1nc(nn1C1Cc2c(C1)cccc2)CC(=O)N)C
• InChI: InChI=1S/C16H21N5O/c1-10(18-2)16-19-15(9-14(17)22)20-21(16)13-7-11-5-3-4-6-12(11)8-13/h3-6,10,13,18H,7-9H2,1-2H3,(H2,17,22)/t10-/m0/s1
• InChIKey: CGUFSHOCIBPNEN-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.890692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.59178406
• LogD (pH = 7.4): 1.0915865
• Log P: 1.5333468
• Molar Refractivity: 96.3425 cm^3
• Polarizability: 32.347557 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -1.8
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 5