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

• ChemBase ID: 503479
• Molecular Formular: C22H30N4O2S
• Molecular Mass: 414.5642
• Monoisotopic Mass: 414.20894722
• SMILES: n1(c(nnc1CNC(=O)CC1CCCC1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(CC1CCCC1)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C22H30N4O2S/c27-21(13-17-7-4-5-8-17)23-14-20-24-25-22(29-16-19-11-6-12-28-19)26(20)15-18-9-2-1-3-10-18/h1-3,9-10,17,19H,4-8,11-16H2,(H,23,27)
• InChIKey: QCESGRMEUIBMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5103855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1891344
• LogD (pH = 7.4): 3.1891599
• Log P: 3.1891606
• Molar Refractivity: 117.8489 cm^3
• Polarizability: 45.074684 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -5.39
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9