3-(oxan-4-yl)-5-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole

• ChemBase ID: 394323
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: n1c([C@H]2[C@@H](C2)c2ccccc2)[nH]nc1C1CCOCC1
• Canonical SMILES: O1CCC(CC1)c1nc([nH]n1)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C16H19N3O/c1-2-4-11(5-3-1)13-10-14(13)16-17-15(18-19-16)12-6-8-20-9-7-12/h1-5,12-14H,6-10H2,(H,17,18,19)/t13-,14+/m0/s1
• InChIKey: JHSRINRZDCJLIX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxan-4-yl)-5-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(oxan-4-yl)-5-[(1R,2R)-2-phenylcyclopropyl]-1H-1,2,4-triazole
• Synonyms: 5-[(1R*,2R*)-2-phenylcyclopropyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.55
• LOG S: -2.49
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 78.7781 cm^3
• Polarizability: 29.576109 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.962856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8416288
• LogD (pH = 7.4): 2.840941
• Log P: 2.8421