5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase ID: 499271
• Molecular Formular: C17H19N3
• Molecular Mass: 265.35286
• Monoisotopic Mass: 265.15789762
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C17H19N3/c1-2-4-12(5-3-1)7-9-16-18-17(20-19-16)15-11-13-6-8-14(15)10-13/h1-6,8,13-15H,7,9-11H2,(H,18,19,20)/t13-,14+,15-/m1/s1
• InChIKey: XTGIWOKXIDKANP-QLFBSQMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]-5-(2-phenylethyl)-2H-1,2,4-triazole
• Synonyms: 5-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-yl]-3-(2-phenylethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.37956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9860852
• LogD (pH = 7.4): 3.9861448
• Log P: 3.9865935
• Molar Refractivity: 82.3203 cm^3
• Polarizability: 30.49627 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.6
• LOG S: -4.21
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4