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

• ChemBase ID: 581514
• Molecular Formular: C18H23N5O3S
• Molecular Mass: 389.47192
• Monoisotopic Mass: 389.15216062
• SMILES: S(=O)(=O)(N[C@H]1CC[C@@H](n2nnc(c2)C(=O)NC2CC2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccccc1)NC1CC1
• InChI: InChI=1S/C18H23N5O3S/c24-18(19-13-6-7-13)17-12-23(22-20-17)15-10-8-14(9-11-15)21-27(25,26)16-4-2-1-3-5-16/h1-5,12-15,21H,6-11H2,(H,19,24)/t14-,15+
• InChIKey: LCEUSPRHZNUOCK-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.165626
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6800345
• LogD (pH = 7.4): 1.6793835
• Log P: 1.680043
• Molar Refractivity: 111.6677 cm^3
• Polarizability: 39.077824 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: 2.29
• LOG S: -4.3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 5