1-tert-butyl-5-oxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrrolidine-3-carboxamide

• ChemBase ID: 359462
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1n2c(nn1)cccc2)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C18H25N5O2/c1-18(2,3)23-12-13(11-16(23)24)17(25)19-9-6-8-15-21-20-14-7-4-5-10-22(14)15/h4-5,7,10,13H,6,8-9,11-12H2,1-3H3,(H,19,25)
• InChIKey: TYRGMTZIHMVLMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-5-oxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-5-oxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrrolidine-3-carboxamide
• Synonyms: 1-tert-butyl-5-oxo-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5254965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35764334
• LogD (pH = 7.4): -0.35742548
• Log P: -0.3574227
• Molar Refractivity: 97.2536 cm^3
• Polarizability: 36.213177 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -2.26
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 6