N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-[5-(methylcarbamoyl)thiophen-2-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 564500
• Molecular Formular: C18H20N6O2S
• Molecular Mass: 384.4554
• Monoisotopic Mass: 384.13684491
• SMILES: c12n(nc(n1)C)cccc2NC(=O)N1C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)Nc1cccn2c1nc(n2)C
• InChI: InChI=1S/C18H20N6O2S/c1-11-20-16-12(5-3-10-24(16)22-11)21-18(26)23-9-4-6-13(23)14-7-8-15(27-14)17(25)19-2/h3,5,7-8,10,13H,4,6,9H2,1-2H3,(H,19,25)(H,21,26)
• InChIKey: DUIAFBPZCVQUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-[5-(methylcarbamoyl)thiophen-2-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}-2-[5-(methylcarbamoyl)thiophen-2-yl]pyrrolidine-1-carboxamide
• Synonyms: 2-{5-[(methylamino)carbonyl]-2-thienyl}-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.081863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5840225
• LogD (pH = 7.4): 2.5840776
• Log P: 2.5841668
• Molar Refractivity: 115.1821 cm^3
• Polarizability: 37.99249 Å^3
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.11
• LOG S: -3.41
• Polar Surface Area: 91.63 Å^2
• Rotatable Bonds: 3