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

• ChemBase ID: 354328
• Molecular Formular: C19H22ClN5O
• Molecular Mass: 371.86388
• Monoisotopic Mass: 371.15128803
• SMILES: c1(n(ncc1C)Cc1ccc(Cl)cc1)NC(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)Nc1c(C)cnn1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H22ClN5O/c1-3-17-21-9-11-24(17)10-8-18(26)23-19-14(2)12-22-25(19)13-15-4-6-16(20)7-5-15/h4-7,9,11-12H,3,8,10,13H2,1-2H3,(H,23,26)
• InChIKey: CIRHZCCLXPNCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.074286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.416425
• LogD (pH = 7.4): 3.2135
• Log P: 3.4104407
• Molar Refractivity: 114.6537 cm^3
• Polarizability: 38.86662 Å^3
• Polar Surface Area: 64.74 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: 2.47
• LOG S: -4.02
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7