2-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 325344
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H17N5O/c24-18(14-5-3-6-15(11-14)22-12-20-21-13-22)23-10-4-8-17(23)16-7-1-2-9-19-16/h1-3,5-7,9,11-13,17H,4,8,10H2
• InChIKey: RCUYUZSSWDIALV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-{1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2655791
• LogD (pH = 7.4): 1.279793
• Log P: 1.2799774
• Molar Refractivity: 102.3142 cm^3
• Polarizability: 34.69381 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: 0.06
• LOG S: -1.59
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3