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

• ChemBase ID: 340295
• Molecular Formular: C24H33FN4O2S
• Molecular Mass: 460.6078232
• Monoisotopic Mass: 460.23082554
• SMILES: n1(c(nnc1CNC(=O)C1CC(OCC1)(C)C)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)C2CCOC(C2)(C)C)nnc1SCC1CCCCC1
• InChI: InChI=1S/C24H33FN4O2S/c1-24(2)14-18(12-13-31-24)22(30)26-15-21-27-28-23(32-16-17-6-4-3-5-7-17)29(21)20-10-8-19(25)9-11-20/h8-11,17-18H,3-7,12-16H2,1-2H3,(H,26,30)
• InChIKey: SEENYGAAJXWQQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.839366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3775573
• LogD (pH = 7.4): 4.3775706
• Log P: 4.377572
• Molar Refractivity: 137.5173 cm^3
• Polarizability: 49.173622 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.47
• LOG S: -7.08
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7