N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-6-methoxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

• ChemBase ID: 641767
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(C(=O)N(Cc2n(cnn2)CC)C)cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C(=O)N(Cc1nncn1CC)C
• InChI: InChI=1S/C17H22N4O2/c1-4-21-11-18-19-16(21)10-20(2)17(22)14-8-12-6-5-7-13(12)9-15(14)23-3/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: FSEGERKNQBUKFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-6-methoxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC Traditional name: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
• Synonyms: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-6-methoxy-N-methylindane-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4203359
• LogD (pH = 7.4): 1.420453
• Log P: 1.4204544
• Molar Refractivity: 91.0301 cm^3
• Polarizability: 33.14788 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.68
• LOG S: -2.93
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5