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

• ChemBase ID: 336717
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: C(=O)(N1C(c2ccccc2)CCC1)c1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1ncnc1)N1CCCC1c1ccccc1
• InChI: InChI=1S/C19H18N4O/c24-19(16-9-4-5-10-18(16)23-14-20-13-21-23)22-12-6-11-17(22)15-7-2-1-3-8-15/h1-5,7-10,13-14,17H,6,11-12H2
• InChIKey: JEXYFWZQMITGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 1.55
• LOG S: -2.85

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8604784
• LogD (pH = 7.4): 2.8605735
• Log P: 2.8605747
• Molar Refractivity: 94.2894 cm^3
• Polarizability: 35.591183 Å^3
• Polar Surface Area: 51.02 Å^2