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

• ChemBase ID: 853824
• Molecular Formular: C21H23F3N6O2S
• Molecular Mass: 480.5065296
• Monoisotopic Mass: 480.15552967
• SMILES: n1(c(nnc1CNC(=O)c1n(nc(c1)C)C)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1nn(c(c1)C(=O)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1)C
• InChI: InChI=1S/C21H23F3N6O2S/c1-13-9-17(29(2)28-13)19(31)25-11-18-26-27-20(33-12-16-7-4-8-32-16)30(18)15-6-3-5-14(10-15)21(22,23)24/h3,5-6,9-10,16H,4,7-8,11-12H2,1-2H3,(H,25,31)
• InChIKey: RBDBHIOPTUPIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.260678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4762273
• LogD (pH = 7.4): 2.4763634
• Log P: 2.476365
• Molar Refractivity: 142.1735 cm^3
• Polarizability: 44.52884 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.89
• LOG S: -7.79
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 7