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

• ChemBase ID: 745499
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-21(17-10-5-4-9-16(17)20-22-14-23-25-20)24-18-11-6-12-19(18)27-13-15-7-2-1-3-8-15/h1-5,7-10,14,18-19H,6,11-13H2,(H,24,26)(H,22,23,25)/t18-,19-/m1/s1
• InChIKey: TYLGMWCKEUYBRB-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.828898
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4995754
• LogD (pH = 7.4): 3.4842303
• Log P: 3.4998138
• Molar Refractivity: 115.4442 cm^3
• Polarizability: 39.96745 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -3.94
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6