N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 765689
• Molecular Formular: C20H17ClN6O
• Molecular Mass: 392.84158
• Monoisotopic Mass: 392.11523687
• SMILES: c1(n(ncc1C)Cc1ccc(Cl)cc1)NC(=O)c1cc(n2cnnc2)ccc1
• Canonical SMILES: Clc1ccc(cc1)Cn1ncc(c1NC(=O)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C20H17ClN6O/c1-14-10-24-27(11-15-5-7-17(21)8-6-15)19(14)25-20(28)16-3-2-4-18(9-16)26-12-22-23-13-26/h2-10,12-13H,11H2,1H3,(H,25,28)
• InChIKey: ZQAWBKVGVVNWAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-{2-[(4-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[1-(4-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2267406
• LogD (pH = 7.4): 3.226931
• Log P: 3.2269337
• Molar Refractivity: 132.3714 cm^3
• Polarizability: 40.9375 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.53
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5