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

• ChemBase ID: 574210
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: n1(ncc(c1)CN(C(=O)c1ccc(n2cnnc2)cc1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN(C(=O)c1ccc(cc1)n1cnnc1)C
• InChI: InChI=1S/C21H20N6O/c1-16-4-3-5-20(10-16)27-13-17(11-24-27)12-25(2)21(28)18-6-8-19(9-7-18)26-14-22-23-15-26/h3-11,13-15H,12H2,1-2H3
• InChIKey: UGXWUZGXQUCART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3974967
• LogD (pH = 7.4): 2.397662
• Log P: 2.397664
• Molar Refractivity: 121.1099 cm^3
• Polarizability: 41.48398 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.9
• LOG S: -3.54
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5