N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 406580
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n1(c2cc(C(=O)N[C@H]3[C@H](OCc4ccccc4)CCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-21(17-8-4-9-18(12-17)25-14-22-23-15-25)24-19-10-5-11-20(19)27-13-16-6-2-1-3-7-16/h1-4,6-9,12,14-15,19-20H,5,10-11,13H2,(H,24,26)/t19-,20-/m1/s1
• InChIKey: VLBYTDPRWDLSNW-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2783575
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.497537
• LogD (pH = 7.4): 2.4976711
• Log P: 2.4976728
• Molar Refractivity: 115.3362 cm^3
• Polarizability: 39.96765 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.08
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6