1-[(2S)-oxolan-2-ylmethyl]-4-pentyl-1H-1,2,3-triazole

• ChemBase ID: 650994
• Molecular Formular: C12H21N3O
• Molecular Mass: 223.31464
• Monoisotopic Mass: 223.16846231
• SMILES: n1n(cc(n1)CCCCC)C[C@H]1OCCC1
• Canonical SMILES: CCCCCc1nnn(c1)C[C@@H]1CCCO1
• InChI: InChI=1S/C12H21N3O/c1-2-3-4-6-11-9-15(14-13-11)10-12-7-5-8-16-12/h9,12H,2-8,10H2,1H3/t12-/m0/s1
• InChIKey: TZTFCYKEYYYKRD-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-oxolan-2-ylmethyl]-4-pentyl-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(2S)-oxolan-2-ylmethyl]-4-pentyl-1,2,3-triazole
• Synonyms: 4-pentyl-1-[(2S)-tetrahydrofuran-2-ylmethyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6044264
• LogD (pH = 7.4): 2.604431
• Log P: 2.6044312
• Molar Refractivity: 74.5945 cm^3
• Polarizability: 24.483828 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.2
• LOG S: -2.71
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6