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

• ChemBase ID: 531578
• Molecular Formular: C22H24FN5OS
• Molecular Mass: 425.5222632
• Monoisotopic Mass: 425.16855963
• SMILES: n1(c(nnc1CNC(=O)c1ncccc1)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2ccccn2)nnc1SCC1CCCCC1
• InChI: InChI=1S/C22H24FN5OS/c23-17-9-11-18(12-10-17)28-20(14-25-21(29)19-8-4-5-13-24-19)26-27-22(28)30-15-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7,14-15H2,(H,25,29)
• InChIKey: ZNNFAXAKRFURMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.384647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2817354
• LogD (pH = 7.4): 4.2817664
• Log P: 4.281767
• Molar Refractivity: 127.8512 cm^3
• Polarizability: 44.80168 Å^3
• Polar Surface Area: 72.7 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: 4.27
• LOG S: -7.42
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 7