3-[2-(2-phenylpyrrolidine-1-carbonyl)phenyl]-1H-1,2,4-triazole

• ChemBase ID: 672659
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)N1CCCC1c1ccccc1
• InChI: InChI=1S/C19H18N4O/c24-19(16-10-5-4-9-15(16)18-20-13-21-22-18)23-12-6-11-17(23)14-7-2-1-3-8-14/h1-5,7-10,13,17H,6,11-12H2,(H,20,21,22)
• InChIKey: PMROAAHLEHQLNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-phenylpyrrolidine-1-carbonyl)phenyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-[2-(2-phenylpyrrolidine-1-carbonyl)phenyl]-1H-1,2,4-triazole
• Synonyms: 3-{2-[(2-phenylpyrrolidin-1-yl)carbonyl]phenyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.822288
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.373275
• LogD (pH = 7.4): 3.3576987
• Log P: 3.373517
• Molar Refractivity: 105.0262 cm^3
• Polarizability: 35.59766 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.38
• LOG S: -2.7
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3