3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]urea

• ChemBase ID: 608885
• Molecular Formular: C13H14F3N5O
• Molecular Mass: 313.2783696
• Monoisotopic Mass: 313.11504475
• SMILES: c1(c(nn(c1)C)C)NC(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C13H14F3N5O/c1-8-10(7-21(2)20-8)18-12(22)19-11(13(14,15)16)9-5-3-4-6-17-9/h3-7,11H,1-2H3,(H2,18,19,22)
• InChIKey: UJQFRXCDSFTIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]urea
• IUPAC Traditional name: 3-(1,3-dimethylpyrazol-4-yl)-1-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]urea
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-4-yl)-N'-(2,2,2-trifluoro-1-pyridin-2-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.244809
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4072598
• LogD (pH = 7.4): 1.4154766
• Log P: 1.415642
• Molar Refractivity: 85.1182 cm^3
• Polarizability: 26.65318 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.51
• LOG S: -1.47
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4