N-(propan-2-yl)-1-[(1s,4s)-4-(4-methoxybenzenesulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 496237
• Molecular Formular: C19H27N5O4S
• Molecular Mass: 421.51378
• Monoisotopic Mass: 421.17837537
• SMILES: S(=O)(=O)(N[C@H]1CC[C@@H](n2nnc(c2)C(=O)NC(C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C19H27N5O4S/c1-13(2)20-19(25)18-12-24(23-21-18)15-6-4-14(5-7-15)22-29(26,27)17-10-8-16(28-3)9-11-17/h8-15,22H,4-7H2,1-3H3,(H,20,25)/t14-,15+
• InChIKey: DBZCEUKAISZABB-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1-[(1s,4s)-4-(4-methoxybenzenesulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-isopropyl-1-[(1s,4s)-4-(4-methoxybenzenesulfonamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-isopropyl-1-(cis-4-{[(4-methoxyphenyl)sulfonyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.426373
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8301855
• LogD (pH = 7.4): 1.8298283
• Log P: 1.8301902
• Molar Refractivity: 120.0871 cm^3
• Polarizability: 42.33704 Å^3
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.45
• LOG S: -4.04
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 4