1-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea

• ChemBase ID: 480811
• Molecular Formular: C19H23FN6O
• Molecular Mass: 370.4239232
• Monoisotopic Mass: 370.19173761
• SMILES: C(=O)(Nc1cn(nc1)Cc1c(F)cccc1)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)Nc1cnn(c1)Cc1ccccc1F)Cc1nccn1C
• InChI: InChI=1S/C19H23FN6O/c1-3-9-25(14-18-21-8-10-24(18)2)19(27)23-16-11-22-26(13-16)12-15-6-4-5-7-17(15)20/h4-8,10-11,13H,3,9,12,14H2,1-2H3,(H,23,27)
• InChIKey: GEJNNXRQKPDHTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea
• IUPAC Traditional name: 1-{1-[(2-fluorophenyl)methyl]pyrazol-4-yl}-3-[(1-methylimidazol-2-yl)methyl]-3-propylurea
• Synonyms: N'-[1-(2-fluorobenzyl)-1H-pyrazol-4-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.281203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8538207
• LogD (pH = 7.4): 2.384291
• Log P: 2.401974
• Molar Refractivity: 114.1872 cm^3
• Polarizability: 37.89217 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -3.52
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7