N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase ID: 497939
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2ccccc2)C)c(n2ncnc2)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1n1ncnc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H18N6O/c1-24(12-16-11-22-25(13-16)17-7-3-2-4-8-17)20(27)18-9-5-6-10-19(18)26-15-21-14-23-26/h2-11,13-15H,12H2,1H3
• InChIKey: YGWNAYFIDUTUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC Traditional name: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)benzamide
• Synonyms: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.480701
• LogD (pH = 7.4): 2.480827
• Log P: 2.4808288
• Molar Refractivity: 105.4399 cm^3
• Polarizability: 39.71257 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: 1.22
• LOG S: -2.85
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 5