1-[(1s,4s)-4-aminocyclohexyl]-N-[(4-sulfamoylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 761613
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H22N6O3S/c17-12-3-5-13(6-4-12)22-10-15(20-21-22)16(23)19-9-11-1-7-14(8-2-11)26(18,24)25/h1-2,7-8,10,12-13H,3-6,9,17H2,(H,19,23)(H2,18,24,25)/t12-,13+
• InChIKey: GMIQABFSMVQNKL-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1s,4s)-4-aminocyclohexyl]-N-[(4-sulfamoylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(1s,4s)-4-aminocyclohexyl]-N-[(4-sulfamoylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[4-(aminosulfonyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.00729
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.9101164
• LogD (pH = 7.4): -2.5776763
• Log P: -0.56343585
• Molar Refractivity: 108.0332 cm^3
• Polarizability: 37.656235 Å^3
• Polar Surface Area: 145.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.14
• LOG S: -2.3
• Polar Surface Area: 145.99 Å^2
• Rotatable Bonds: 5