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

• ChemBase ID: 654908
• Molecular Formular: C20H20F3N5O2S2
• Molecular Mass: 483.5303096
• Monoisotopic Mass: 483.10105157
• SMILES: n1(c(nnc1CNC(=O)c1nc(sc1)C)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C20H20F3N5O2S2/c1-12-25-16(11-31-12)18(29)24-9-17-26-27-19(32-10-15-6-3-7-30-15)28(17)14-5-2-4-13(8-14)20(21,22)23/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,24,29)
• InChIKey: QZTYXLOFQOWROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459922
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1648242
• LogD (pH = 7.4): 3.1648414
• Log P: 3.1648417
• Molar Refractivity: 128.0782 cm^3
• Polarizability: 43.79754 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.94
• LOG S: -7.6
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7