N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 333374
• Molecular Formular: C20H23FN6O2S
• Molecular Mass: 430.4990232
• Monoisotopic Mass: 430.15872323
• SMILES: n1(c(nnc1CNC(=O)c1nonc1C)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2nonc2C)nnc1SCC1CCCCC1
• InChI: InChI=1S/C20H23FN6O2S/c1-13-18(26-29-25-13)19(28)22-11-17-23-24-20(30-12-14-5-3-2-4-6-14)27(17)16-9-7-15(21)8-10-16/h7-10,14H,2-6,11-12H2,1H3,(H,22,28)
• InChIKey: KDJOYHTZOGLYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: N-({5-[(cyclohexylmethyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
• Synonyms: N-{[5-[(cyclohexylmethyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-methyl-1,2,5-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.549281
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2196398
• LogD (pH = 7.4): 3.2196274
• Log P: 3.2196548
• Molar Refractivity: 124.9702 cm^3
• Polarizability: 42.66076 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.98
• LOG S: -6.67
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 7