2-(thiophen-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 420924
• Molecular Formular: C17H15N5OS2
• Molecular Mass: 369.4639
• Monoisotopic Mass: 369.07180213
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCCc1n2c(nn1)cccc2
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C17H15N5OS2/c23-16(12-11-25-17(19-12)13-5-4-10-24-13)18-8-3-7-15-21-20-14-6-1-2-9-22(14)15/h1-2,4-6,9-11H,3,7-8H2,(H,18,23)
• InChIKey: ADNPPUIPPUHPBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-(thiophen-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-(2-thienyl)-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0430684
• LogD (pH = 7.4): 2.0432863
• Log P: 2.043289
• Molar Refractivity: 110.3496 cm^3
• Polarizability: 37.13693 Å^3
• Polar Surface Area: 72.18 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: 2.73
• LOG S: -4.22
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 6