2-[1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)pyrrolidin-2-yl]pyridine

• ChemBase ID: 846022
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)n(nnc1)c1ccccc1
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)N1CCCC1c1ccccn1
• InChI: InChI=1S/C18H17N5O/c24-18(17-13-20-21-23(17)14-7-2-1-3-8-14)22-12-6-10-16(22)15-9-4-5-11-19-15/h1-5,7-9,11,13,16H,6,10,12H2
• InChIKey: ROROMENWOCIYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)pyrrolidin-2-yl]pyridine
• IUPAC Traditional name: 2-[1-(3-phenyl-1,2,3-triazole-4-carbonyl)pyrrolidin-2-yl]pyridine
• Synonyms: 2-{1-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]pyrrolidin-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0879462
• LogD (pH = 7.4): 2.1020257
• Log P: 2.1022084
• Molar Refractivity: 90.7458 cm^3
• Polarizability: 34.695454 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.53
• LOG S: -0.68
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3