N-(2-methylpropyl)-1-[(1s,4s)-4-(dimethyl-1,2-oxazole-4-sulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 420364
• Molecular Formular: C18H28N6O4S
• Molecular Mass: 424.51772
• Monoisotopic Mass: 424.18927441
• SMILES: S(=O)(=O)(c1c(onc1C)C)N[C@H]1CC[C@@H](n2nnc(c2)C(=O)NCC(C)C)CC1
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C18H28N6O4S/c1-11(2)9-19-18(25)16-10-24(23-20-16)15-7-5-14(6-8-15)22-29(26,27)17-12(3)21-28-13(17)4/h10-11,14-15,22H,5-9H2,1-4H3,(H,19,25)/t14-,15+
• InChIKey: OBYSOCSABPVKNJ-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-1-[(1s,4s)-4-(dimethyl-1,2-oxazole-4-sulfonamido)cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-1-[(1s,4s)-4-(dimethyl-1,2-oxazole-4-sulfonamido)cyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-{[(3,5-dimethyl-4-isoxazolyl)sulfonyl]amino}cyclohexyl)-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.349146
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.153712
• LogD (pH = 7.4): 1.1135191
• Log P: 1.1542585
• Molar Refractivity: 119.3839 cm^3
• Polarizability: 41.262424 Å^3
• Polar Surface Area: 132.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 2
• Log P: 3.02
• LOG S: -4.08
• Polar Surface Area: 132.01 Å^2
• Rotatable Bonds: 5