N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 395166
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1noc(c1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c20-14-6-8-16(9-7-14)25-12-17(22-24-25)19(26)21-11-15-10-18(27-23-15)13-4-2-1-3-5-13/h1-5,10,12,14,16H,6-9,11,20H2,(H,21,26)/t14-,16+
• InChIKey: FBFIQYAEOIWJQJ-FZNQNYSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[(5-phenylisoxazol-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.491969
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5040507
• LogD (pH = 7.4): -1.2145815
• Log P: 1.3069077
• Molar Refractivity: 111.8088 cm^3
• Polarizability: 39.242527 Å^3
• Polar Surface Area: 111.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.52
• LOG S: -2.32
• Polar Surface Area: 111.86 Å^2
• Rotatable Bonds: 5