4-{3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl}-4H-1,2,4-triazole

• ChemBase ID: 318003
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: C(=O)(N1[C@@H](COC)CCC1)c1cc(n2cnnc2)ccc1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C15H18N4O2/c1-21-9-14-6-3-7-19(14)15(20)12-4-2-5-13(8-12)18-10-16-17-11-18/h2,4-5,8,10-11,14H,3,6-7,9H2,1H3/t14-/m1/s1
• InChIKey: FUJBETMEPNWIDB-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl}-4H-1,2,4-triazole
• IUPAC Traditional name: 4-{3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl}-1,2,4-triazole
• Synonyms: 4-(3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}phenyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.49240425
• LogD (pH = 7.4): 0.4925384
• Log P: 0.4925401
• Molar Refractivity: 91.3491 cm^3
• Polarizability: 30.38465 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.42
• LOG S: -2.24
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4