3-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1-(1,2,3-thiadiazol-5-yl)urea

• ChemBase ID: 863153
• Molecular Formular: C12H15F3N6OS
• Molecular Mass: 348.3473096
• Monoisotopic Mass: 348.09801479
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)Nc1snnc1)C)C(F)(F)F
• Canonical SMILES: CC(Cn1nc(cc1C(F)(F)F)C)CNC(=O)Nc1cnns1
• InChI: InChI=1S/C12H15F3N6OS/c1-7(4-16-11(22)18-10-5-17-20-23-10)6-21-9(12(13,14)15)3-8(2)19-21/h3,5,7H,4,6H2,1-2H3,(H2,16,18,22)
• InChIKey: ABFONQWKWLUFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)-1-(1,2,3-thiadiazol-5-yl)urea
• IUPAC Traditional name: 3-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)-1-(1,2,3-thiadiazol-5-yl)urea
• Synonyms: N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-N'-1,2,3-thiadiazol-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.538621
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.553513
• LogD (pH = 7.4): 1.5509123
• Log P: 1.5539043
• Molar Refractivity: 90.6692 cm^3
• Polarizability: 28.441444 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -3.39
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6