2-ethyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2H-1,2,3,4-tetrazol-5-amine

• ChemBase ID: 442587
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: n1c(nnn1CC)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNc1nnn(n1)CC
• InChI: InChI=1S/C14H19N5O/c1-3-19-17-14(16-18-19)15-9-12-7-10-5-4-6-11(10)8-13(12)20-2/h7-8H,3-6,9H2,1-2H3,(H,15,17)
• InChIKey: YKLRBHHAMWODFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2H-1,2,3,4-tetrazol-5-amine
• IUPAC Traditional name: 2-ethyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,2,3,4-tetrazol-5-amine
• Synonyms: 2-ethyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2H-tetrazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.974901
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9392226
• LogD (pH = 7.4): 2.939114
• Log P: 2.939224
• Molar Refractivity: 92.0705 cm^3
• Polarizability: 28.72266 Å^3
• Polar Surface Area: 64.86 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: 1.99
• LOG S: -2.89
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5