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

• ChemBase ID: 677178
• Molecular Formular: C28H25FN6OS
• Molecular Mass: 512.6011032
• Monoisotopic Mass: 512.17945867
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(n2nccc2)cc1)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CCNC(=O)c2ccc(cc2)n2cccn2)nnc1SCc1ccccc1C
• InChI: InChI=1S/C28H25FN6OS/c1-20-5-2-3-6-22(20)19-37-28-33-32-26(35(28)25-13-9-23(29)10-14-25)15-17-30-27(36)21-7-11-24(12-8-21)34-18-4-16-31-34/h2-14,16,18H,15,17,19H2,1H3,(H,30,36)
• InChIKey: OOHKGJAXSFAADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 9
• H Acceptors: 6
• H Donor: 1
• Log P: 4.52
• LOG S: -9.45
• Polar Surface Area: 77.63 Å^2

JChem

• Lipinski's Rule of Five: false
• Acid pKa: 15.384261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.559948
• LogD (pH = 7.4): 5.5600305
• Log P: 5.5600314
• Molar Refractivity: 157.35 cm^3
• Polarizability: 55.638676 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 9