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

• ChemBase ID: 559728
• Molecular Formular: C18H22FN5O3S
• Molecular Mass: 407.4623832
• Monoisotopic Mass: 407.14273881
• SMILES: S(=O)(=O)(c1c(F)cccc1)N[C@H]1CC[C@@H](n2nnc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccccc1F)NC1CC1
• InChI: InChI=1S/C18H22FN5O3S/c19-15-3-1-2-4-17(15)28(26,27)22-13-7-9-14(10-8-13)24-11-16(21-23-24)18(25)20-12-5-6-12/h1-4,11-14,22H,5-10H2,(H,20,25)/t13-,14+
• InChIKey: DBXZJDPMRGFSDY-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.68921
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.822496
• LogD (pH = 7.4): 1.8035219
• Log P: 1.822745
• Molar Refractivity: 111.8841 cm^3
• Polarizability: 38.82904 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.14
• LOG S: -4.7
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 5