N-(1,2-oxazol-3-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 774616
• Molecular Formular: C13H18N6O2
• Molecular Mass: 290.32102
• Monoisotopic Mass: 290.14912385
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1nocc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1ccon1
• InChI: InChI=1S/C13H18N6O2/c14-9-1-3-11(4-2-9)19-8-12(16-18-19)13(20)15-7-10-5-6-21-17-10/h5-6,8-9,11H,1-4,7,14H2,(H,15,20)/t9-,11+
• InChIKey: VZNDPBBGNIYAQQ-JGZJWPJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-oxazol-3-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(1,2-oxazol-3-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-(isoxazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.492721
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.071277
• LogD (pH = 7.4): -2.7818131
• Log P: -0.2601448
• Molar Refractivity: 86.7951 cm^3
• Polarizability: 28.381615 Å^3
• Polar Surface Area: 111.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.39
• LOG S: -1.44
• Polar Surface Area: 111.86 Å^2
• Rotatable Bonds: 4