3-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]urea

• ChemBase ID: 519275
• Molecular Formular: C19H23ClN6O
• Molecular Mass: 386.87852
• Monoisotopic Mass: 386.16218707
• SMILES: c1(n(ncc1C)Cc1c(Cl)cccc1)NC(=O)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1c(C)cnn1Cc1ccccc1Cl
• InChI: InChI=1S/C19H23ClN6O/c1-3-17-21-8-10-25(17)11-9-22-19(27)24-18-14(2)12-23-26(18)13-15-6-4-5-7-16(15)20/h4-8,10,12H,3,9,11,13H2,1-2H3,(H2,22,24,27)
• InChIKey: AUADTJKHECVOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]urea
• IUPAC Traditional name: 3-{2-[(2-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-1-[2-(2-ethylimidazol-1-yl)ethyl]urea
• Synonyms: N-[1-(2-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-N'-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.859536
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1976745
• LogD (pH = 7.4): 2.9957814
• Log P: 3.1907043
• Molar Refractivity: 118.1178 cm^3
• Polarizability: 40.01889 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.89
• LOG S: -4.49
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 7