N-(2-methylpropyl)-1-[(1s,4s)-4-(thiophene-2-sulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 694252
• Molecular Formular: C17H25N5O3S2
• Molecular Mass: 411.5421
• Monoisotopic Mass: 411.13988169
• SMILES: S(=O)(=O)(c1sccc1)N[C@H]1CC[C@@H](n2nnc(c2)C(=O)NCC(C)C)CC1
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C17H25N5O3S2/c1-12(2)10-18-17(23)15-11-22(21-19-15)14-7-5-13(6-8-14)20-27(24,25)16-4-3-9-26-16/h3-4,9,11-14,20H,5-8,10H2,1-2H3,(H,18,23)/t13-,14+
• InChIKey: PTYZHIDMTHSYAU-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-1-[(1s,4s)-4-(thiophene-2-sulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-1-[(1s,4s)-4-(thiophene-2-sulfonamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-isobutyl-1-{cis-4-[(2-thienylsulfonyl)amino]cyclohexyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.788798
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4050217
• LogD (pH = 7.4): 2.3898487
• Log P: 2.4052196
• Molar Refractivity: 114.4664 cm^3
• Polarizability: 40.382156 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.3
• LOG S: -4.5
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 5