1-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

• ChemBase ID: 490603
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: n1(nnc(c1)c1nccs1)[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)CO[C@@H]1CCC[C@H]1n1nnc(c1)c1nccs1
• InChI: InChI=1S/C17H18N4OS/c1-2-5-13(6-3-1)12-22-16-8-4-7-15(16)21-11-14(19-20-21)17-18-9-10-23-17/h1-3,5-6,9-11,15-16H,4,7-8,12H2/t15-,16-/m1/s1
• InChIKey: FRVHWQJRYSNTGD-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4-(1,3-thiazol-2-yl)-1,2,3-triazole
• Synonyms: 1-[(1R,2R)-2-(benzyloxy)cyclopentyl]-4-(1,3-thiazol-2-yl)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7370152
• LogD (pH = 7.4): 3.737041
• Log P: 3.7370412
• Molar Refractivity: 110.3949 cm^3
• Polarizability: 34.860348 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.29
• LOG S: -4.39
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5