N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-chloro-5-(trifluoromethyl)benzamide

• ChemBase ID: 764281
• Molecular Formular: C23H22ClF3N4O2S
• Molecular Mass: 510.9595896
• Monoisotopic Mass: 510.1104093
• SMILES: n1(c(nnc1CNC(=O)c1cc(C(F)(F)F)ccc1Cl)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1cc(ccc1Cl)C(F)(F)F)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C23H22ClF3N4O2S/c24-19-9-8-16(23(25,26)27)11-18(19)21(32)28-12-20-29-30-22(34-14-17-7-4-10-33-17)31(20)13-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2,(H,28,32)
• InChIKey: NNXXOZSCCJRCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-chloro-5-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2-chloro-5-(trifluoromethyl)benzamide
• Synonyms: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-chloro-5-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071159
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.667667
• LogD (pH = 7.4): 4.667692
• Log P: 4.667693
• Molar Refractivity: 128.1216 cm^3
• Polarizability: 47.15865 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.97
• LOG S: -7.13
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8