N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-1-phenylcyclohexane-1-carboxamide

• ChemBase ID: 840583
• Molecular Formular: C23H32N4O2S
• Molecular Mass: 428.59078
• Monoisotopic Mass: 428.22459728
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccccc2)CCCCC1)SCC1OCCC1)C
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C23H32N4O2S/c1-27-20(25-26-22(27)30-17-19-11-8-16-29-19)12-15-24-21(28)23(13-6-3-7-14-23)18-9-4-2-5-10-18/h2,4-5,9-10,19H,3,6-8,11-17H2,1H3,(H,24,28)
• InChIKey: OVJURDNBLOMXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-1-phenylcyclohexane-1-carboxamide
• IUPAC Traditional name: N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-1-phenylcyclohexane-1-carboxamide
• Synonyms: N-(2-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-1-phenylcyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.274237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6474297
• LogD (pH = 7.4): 3.647485
• Log P: 3.6474857
• Molar Refractivity: 122.5576 cm^3
• Polarizability: 46.91372 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -6.62
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8