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

• ChemBase ID: 786856
• Molecular Formular: C19H19N3O
• Molecular Mass: 305.37366
• Monoisotopic Mass: 305.15281224
• SMILES: n1([C@H]2[C@@H](C2)c2ccccc2)nnc(c1)COCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COCc1nnn(c1)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C19H19N3O/c1-3-7-15(8-4-1)13-23-14-17-12-22(21-20-17)19-11-18(19)16-9-5-2-6-10-16/h1-10,12,18-19H,11,13-14H2/t18-,19+/m0/s1
• InChIKey: CZDIAWSIIKCMDY-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6662922
• LogD (pH = 7.4): 3.6662931
• Log P: 3.6662931
• Molar Refractivity: 100.7537 cm^3
• Polarizability: 34.456608 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: 3.21
• LOG S: -4.17
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6