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

• ChemBase ID: 542953
• Molecular Formular: C23H27N5OS
• Molecular Mass: 421.55838
• Monoisotopic Mass: 421.19363151
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCc1ccncc1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCCC1)NCc1nnc(n1Cc1ccccc1)SCc1ccncc1
• InChI: InChI=1S/C23H27N5OS/c29-22(20-9-5-2-6-10-20)25-15-21-26-27-23(30-17-19-11-13-24-14-12-19)28(21)16-18-7-3-1-4-8-18/h1,3-4,7-8,11-14,20H,2,5-6,9-10,15-17H2,(H,25,29)
• InChIKey: YOONMIMPCSYUHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5773406
• LogD (pH = 7.4): 3.687587
• Log P: 3.689247
• Molar Refractivity: 121.9218 cm^3
• Polarizability: 46.43452 Å^3
• Polar Surface Area: 72.7 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: 1.79
• LOG S: -4.78
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8