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

• ChemBase ID: 584946
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)CCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]nc(n1)C)CCc1cccnc1
• InChI: InChI=1S/C15H19N5O/c1-11-17-15(19-18-11)13-5-3-9-20(13)14(21)7-6-12-4-2-8-16-10-12/h2,4,8,10,13H,3,5-7,9H2,1H3,(H,17,18,19)
• InChIKey: ZQBBRIMXXVGTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: 3-{3-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-3-oxopropyl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.336213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0100763
• LogD (pH = 7.4): 1.0558556
• Log P: 1.1033875
• Molar Refractivity: 80.1371 cm^3
• Polarizability: 30.091536 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: -0.23
• LOG S: -1.09
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4