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

• ChemBase ID: 486631
• Molecular Formular: C23H25FN4OS
• Molecular Mass: 424.5342032
• Monoisotopic Mass: 424.17331066
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)C1CCC1)Cc1ccccc1)C
• Canonical SMILES: O=C(C1CCC1)NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C23H25FN4OS/c1-28-21(26-27-23(28)30-15-18-10-5-6-13-19(18)24)20(14-16-8-3-2-4-9-16)25-22(29)17-11-7-12-17/h2-6,8-10,13,17,20H,7,11-12,14-15H2,1H3,(H,25,29)
• InChIKey: MUZPTJUKGLPZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6610765
• LogD (pH = 7.4): 4.6610947
• Log P: 4.6611013
• Molar Refractivity: 119.5934 cm^3
• Polarizability: 45.14823 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -6.94
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8