4-(2-fluorophenyl)-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]benzamide

• ChemBase ID: 634635
• Molecular Formular: C26H28FN5O2
• Molecular Mass: 461.5312232
• Monoisotopic Mass: 461.22270338
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NC(=O)c2ccc(c3c(F)cccc3)cc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1F)N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C26H28FN5O2/c27-23-6-2-1-5-22(23)18-7-9-19(10-8-18)25(33)28-20-11-13-21(14-12-20)32-17-24(29-30-32)26(34)31-15-3-4-16-31/h1-2,5-10,17,20-21H,3-4,11-16H2,(H,28,33)/t20-,21+
• InChIKey: XAJKEWXYBGZAPG-OYRHEFFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenyl)-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]benzamide
• IUPAC Traditional name: 4-(2-fluorophenyl)-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexyl]benzamide
• Synonyms: 2'-fluoro-N-{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.871165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8784885
• LogD (pH = 7.4): 3.8784888
• Log P: 3.8784888
• Molar Refractivity: 139.1673 cm^3
• Polarizability: 49.01318 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -7.24
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5