2-(5-phenyl-4H-1,2,4-triazol-3-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 382743
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: N1(C(=O)Cc2[nH]c(nn2)c2ccccc2)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)Cc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C19H19N5O/c25-18(24-12-6-10-16(24)15-9-4-5-11-20-15)13-17-21-19(23-22-17)14-7-2-1-3-8-14/h1-5,7-9,11,16H,6,10,12-13H2,(H,21,22,23)
• InChIKey: FRVYVUCVBZSBDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-phenyl-4H-1,2,4-triazol-3-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-phenyl-4H-1,2,4-triazol-3-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 2-{1-[(5-phenyl-4H-1,2,4-triazol-3-yl)acetyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.353085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7661403
• LogD (pH = 7.4): 1.7762095
• Log P: 1.7808235
• Molar Refractivity: 105.9508 cm^3
• Polarizability: 36.75183 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -4.88
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4