1-(4-chlorophenyl)-N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)cyclobutane-1-carboxamide

• ChemBase ID: 398723
• Molecular Formular: C26H26ClF3N4O2S
• Molecular Mass: 551.0234496
• Monoisotopic Mass: 550.14170943
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccc(cc2)Cl)CCC1)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C26H26ClF3N4O2S/c27-19-9-7-17(8-10-19)25(11-3-12-25)23(35)31-15-22-32-33-24(37-16-21-6-2-13-36-21)34(22)20-5-1-4-18(14-20)26(28,29)30/h1,4-5,7-10,14,21H,2-3,6,11-13,15-16H2,(H,31,35)
• InChIKey: MJWHRLZVTUPMHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)cyclobutane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-({5-[(tetrahydro-2-furanylmethyl)thio]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.303717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.6611724
• LogD (pH = 7.4): 5.661139
• Log P: 5.661187
• Molar Refractivity: 149.5316 cm^3
• Polarizability: 52.815716 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: 4.04
• LOG S: -7.7
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8