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

• ChemBase ID: 714403
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: n1(cnnc1)c1ccc(C(=O)N(Cc2ccc(n3nccc3)cc2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1cnnc1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H18N6O/c1-24(13-16-3-7-19(8-4-16)26-12-2-11-23-26)20(27)17-5-9-18(10-6-17)25-14-21-22-15-25/h2-12,14-15H,13H2,1H3
• InChIKey: QBDJFYTZHQTNTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8840495
• LogD (pH = 7.4): 1.8842403
• Log P: 1.8842427
• Molar Refractivity: 116.0687 cm^3
• Polarizability: 39.718243 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