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

• ChemBase ID: 777411
• Molecular Formular: C26H27FN6OS
• Molecular Mass: 490.5955832
• Monoisotopic Mass: 490.19510873
• SMILES: n1(c(nnc1CNC(=O)c1c(n2nccc2)cccc1)SCC1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2ccccc2n2cccn2)nnc1SCC1CCCCC1
• InChI: InChI=1S/C26H27FN6OS/c27-20-11-13-21(14-12-20)33-24(30-31-26(33)35-18-19-7-2-1-3-8-19)17-28-25(34)22-9-4-5-10-23(22)32-16-6-15-29-32/h4-6,9-16,19H,1-3,7-8,17-18H2,(H,28,34)
• InChIKey: XYEZDKYVVMXDIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.923863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1993365
• LogD (pH = 7.4): 5.1994066
• Log P: 5.1994076
• Molar Refractivity: 148.7418 cm^3
• Polarizability: 52.765438 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 5.25
• LOG S: -8.92
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 8