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

• ChemBase ID: 681946
• Molecular Formular: C22H30N4O2S
• Molecular Mass: 414.5642
• Monoisotopic Mass: 414.20894722
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCCC1)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C22H30N4O2S/c27-21(18-10-5-2-6-11-18)23-14-20-24-25-22(29-16-19-12-7-13-28-19)26(20)15-17-8-3-1-4-9-17/h1,3-4,8-9,18-19H,2,5-7,10-16H2,(H,23,27)
• InChIKey: BBRYIAJUMXFYFW-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)cyclohexanecarboxamide
• IUPAC Traditional name: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide
• Synonyms: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.416414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4451015
• LogD (pH = 7.4): 3.445127
• Log P: 3.4451277
• Molar Refractivity: 117.8748 cm^3
• Polarizability: 45.074684 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: 1.94
• LOG S: -4.6
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8