3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}urea

• ChemBase ID: 439163
• Molecular Formular: C19H23FN6O
• Molecular Mass: 370.4239232
• Monoisotopic Mass: 370.19173761
• SMILES: n1(nc(cc1C)C)C(CNC(=O)Nc1cn(nc1)Cc1c(F)cccc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)Cc1ccccc1F)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C19H23FN6O/c1-13-8-14(2)26(24-13)15(3)9-21-19(27)23-17-10-22-25(12-17)11-16-6-4-5-7-18(16)20/h4-8,10,12,15H,9,11H2,1-3H3,(H2,21,23,27)
• InChIKey: LYKAVBNNKRMOJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.405095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.370402
• LogD (pH = 7.4): 2.373133
• Log P: 2.3732092
• Molar Refractivity: 125.3792 cm^3
• Polarizability: 37.81185 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.69
• LOG S: -4.2