1-cyclopentyl-5-oxo-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrrolidine-3-carboxamide

• ChemBase ID: 663537
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n2c(nn1)CCCC2)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C17H25N5O2/c23-16-9-12(11-22(16)13-5-1-2-6-13)17(24)18-10-15-20-19-14-7-3-4-8-21(14)15/h12-13H,1-11H2,(H,18,24)
• InChIKey: FBZIQZBTDLZBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-5-oxo-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-5-oxo-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrrolidine-3-carboxamide
• Synonyms: 1-cyclopentyl-5-oxo-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3081455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4691984
• LogD (pH = 7.4): -0.46882093
• Log P: -0.46881562
• Molar Refractivity: 90.3169 cm^3
• Polarizability: 34.009907 Å^3
• Polar Surface Area: 80.12 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: -0.32
• LOG S: -2.65
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4