N-{[4-(3-methoxyphenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}cyclopropanecarboxamide

• ChemBase ID: 788620
• Molecular Formular: C22H21F3N4O2S
• Molecular Mass: 462.4879496
• Monoisotopic Mass: 462.13373159
• SMILES: n1(c(nnc1CNC(=O)C1CC1)SCc1cc(C(F)(F)F)ccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1CNC(=O)C1CC1)SCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H21F3N4O2S/c1-31-18-7-3-6-17(11-18)29-19(12-26-20(30)15-8-9-15)27-28-21(29)32-13-14-4-2-5-16(10-14)22(23,24)25/h2-7,10-11,15H,8-9,12-13H2,1H3,(H,26,30)
• InChIKey: NTOZNUHWSYCZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-methoxyphenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}cyclopropanecarboxamide
• IUPAC Traditional name: N-{[4-(3-methoxyphenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,2,4-triazol-3-yl]methyl}cyclopropanecarboxamide
• Synonyms: N-[(4-(3-methoxyphenyl)-5-{[3-(trifluoromethyl)benzyl]thio}-4H-1,2,4-triazol-3-yl)methyl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.992612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.226862
• LogD (pH = 7.4): 4.226875
• Log P: 4.226876
• Molar Refractivity: 128.1969 cm^3
• Polarizability: 44.275528 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.81
• LOG S: -6.97
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7