N-(propan-2-yl)-1-[(1s,4s)-4-(thiophene-2-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 509219
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)c2sccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)c1cccs1)C
• InChI: InChI=1S/C17H23N5O2S/c1-11(2)18-16(23)14-10-22(21-20-14)13-7-5-12(6-8-13)19-17(24)15-4-3-9-25-15/h3-4,9-13H,5-8H2,1-2H3,(H,18,23)(H,19,24)/t12-,13+
• InChIKey: QUZLCOQWAWCNPP-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1-[(1s,4s)-4-(thiophene-2-amido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-[(1s,4s)-4-(thiophene-2-amido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-{cis-4-[(2-thienylcarbonyl)amino]cyclohexyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.841744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1453521
• LogD (pH = 7.4): 2.1453383
• Log P: 2.1453524
• Molar Refractivity: 107.4343 cm^3
• Polarizability: 36.047092 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.55
• LOG S: -5.24
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 4