N,N-diethyl-1-[(1s,4s)-4-(4-fluorobenzenesulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 645471
• Molecular Formular: C19H26FN5O3S
• Molecular Mass: 423.5048432
• Monoisotopic Mass: 423.17403894
• SMILES: S(=O)(=O)(N[C@H]1CC[C@@H](n2nnc(c2)C(=O)N(CC)CC)CC1)c1ccc(cc1)F
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(cc1)F)CC
• InChI: InChI=1S/C19H26FN5O3S/c1-3-24(4-2)19(26)18-13-25(23-21-18)16-9-7-15(8-10-16)22-29(27,28)17-11-5-14(20)6-12-17/h5-6,11-13,15-16,22H,3-4,7-10H2,1-2H3/t15-,16+
• InChIKey: JRZONEJRCMZZMF-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[(1s,4s)-4-(4-fluorobenzenesulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[(1s,4s)-4-(4-fluorobenzenesulfonamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N,N-diethyl-1-(cis-4-{[(4-fluorophenyl)sulfonyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.749585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2944505
• LogD (pH = 7.4): 2.2927563
• Log P: 2.2944725
• Molar Refractivity: 119.0668 cm^3
• Polarizability: 41.360645 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.18
• LOG S: -4.03
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 4