3-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]furan-2-carboxamide

• ChemBase ID: 490554
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: C(=O)(c1c(cco1)C)N[C@H]1CC[C@H](n2cnnc2)CC1
• Canonical SMILES: O=C(c1occc1C)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C14H18N4O2/c1-10-6-7-20-13(10)14(19)17-11-2-4-12(5-3-11)18-8-15-16-9-18/h6-9,11-12H,2-5H2,1H3,(H,17,19)/t11-,12-
• InChIKey: RPVSHVNTUMREAN-HAQNSBGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]furan-2-carboxamide
• IUPAC Traditional name: 3-methyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]furan-2-carboxamide
• Synonyms: 3-methyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6700974
• LogD (pH = 7.4): 0.67035615
• Log P: 0.6703595
• Molar Refractivity: 76.0133 cm^3
• Polarizability: 27.619244 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -1.88
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3