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

• ChemBase ID: 575275
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)NCCCc1n2c(nn1)cccc2
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C20H19N5OS/c26-20(16-14-27-19(22-16)13-15-7-2-1-3-8-15)21-11-6-10-18-24-23-17-9-4-5-12-25(17)18/h1-5,7-9,12,14H,6,10-11,13H2,(H,21,26)
• InChIKey: OZBMKDJISPGADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.554628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1985536
• LogD (pH = 7.4): 2.1987724
• Log P: 2.1987753
• Molar Refractivity: 107.5207 cm^3
• Polarizability: 39.50889 Å^3
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.26
• Polar Surface Area: 72.18 Å^2
• Rotatable Bonds: 7