3-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 417246
• Molecular Formular: C13H17F3N6OS
• Molecular Mass: 362.3738896
• Monoisotopic Mass: 362.11366485
• SMILES: c1(sc(nn1)NC(=O)NCc1c(n(nc1C)C(C)C)C)C(F)(F)F
• Canonical SMILES: O=C(Nc1nnc(s1)C(F)(F)F)NCc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C13H17F3N6OS/c1-6(2)22-8(4)9(7(3)21-22)5-17-11(23)18-12-20-19-10(24-12)13(14,15)16/h6H,5H2,1-4H3,(H2,17,18,20,23)
• InChIKey: BBPAVRMNJRBUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 3-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N'-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.205347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0705962
• LogD (pH = 7.4): 2.0717554
• Log P: 2.072424
• Molar Refractivity: 97.1744 cm^3
• Polarizability: 30.0959 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -3.72
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4