5-hydroxy-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrazine-2-carboxamide

• ChemBase ID: 341101
• Molecular Formular: C13H16N6O2
• Molecular Mass: 288.30514
• Monoisotopic Mass: 288.13347378
• SMILES: n1(cnnc1)[C@H]1CC[C@H](NC(=O)c2ncc(nc2)O)CC1
• Canonical SMILES: O=C(c1ncc(nc1)O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C13H16N6O2/c20-12-6-14-11(5-15-12)13(21)18-9-1-3-10(4-2-9)19-7-16-17-8-19/h5-10H,1-4H2,(H,15,20)(H,18,21)/t9-,10-
• InChIKey: IUYGIZCDBLCEFC-MGCOHNPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-hydroxy-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]pyrazine-2-carboxamide
• Synonyms: 5-hydroxy-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.70978
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6621993
• LogD (pH = 7.4): -0.66400594
• Log P: -0.6619109
• Molar Refractivity: 76.1898 cm^3
• Polarizability: 27.860353 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.73
• LOG S: -1.99
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 3