1-(2-chloro-4-fluoro-5-methylphenyl)-3-methyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea

• ChemBase ID: 561623
• Molecular Formular: C16H20ClFN4O
• Molecular Mass: 338.8076032
• Monoisotopic Mass: 338.13096718
• SMILES: C(=O)(Nc1c(cc(c(c1)C)F)Cl)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C16H20ClFN4O/c1-11-7-15(13(17)8-14(11)18)20-16(23)21(2)6-4-5-12-9-19-22(3)10-12/h7-10H,4-6H2,1-3H3,(H,20,23)
• InChIKey: JGPQEJFSVGRSPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-methyl-3-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea
• IUPAC Traditional name: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]urea
• Synonyms: N'-(2-chloro-4-fluoro-5-methylphenyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.239962
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4703898
• LogD (pH = 7.4): 3.4704866
• Log P: 3.4704938
• Molar Refractivity: 102.3255 cm^3
• Polarizability: 33.402416 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.23
• LOG S: -3.58
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5