1-[(1R,2S)-2-phenylcyclopropyl]-4-(2-phenylethyl)-1H-1,2,3-triazole

• ChemBase ID: 584545
• Molecular Formular: C19H19N3
• Molecular Mass: 289.37426
• Monoisotopic Mass: 289.15789762
• SMILES: n1([C@H]2[C@@H](C2)c2ccccc2)nnc(c1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1nnn(c1)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C19H19N3/c1-3-7-15(8-4-1)11-12-17-14-22(21-20-17)19-13-18(19)16-9-5-2-6-10-16/h1-10,14,18-19H,11-13H2/t18-,19+/m0/s1
• InChIKey: FTFCZWPNDOTWMA-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2S)-2-phenylcyclopropyl]-4-(2-phenylethyl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(1R,2S)-2-phenylcyclopropyl]-4-(2-phenylethyl)-1,2,3-triazole
• Synonyms: 1-[(1R*,2S*)-2-phenylcyclopropyl]-4-(2-phenylethyl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3948455
• LogD (pH = 7.4): 4.39485
• Log P: 4.3948503
• Molar Refractivity: 99.0106 cm^3
• Polarizability: 33.637463 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.96
• LOG S: -4.69
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5