N,N-bis(pyridin-3-ylmethyl)-2-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 844761
• Molecular Formular: C21H18N6O
• Molecular Mass: 370.40722
• Monoisotopic Mass: 370.15420923
• SMILES: c1(C(=O)N(Cc2cnccc2)Cc2cnccc2)c(n2cnnc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cnnc1)N(Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C21H18N6O/c28-21(19-7-1-2-8-20(19)27-15-24-25-16-27)26(13-17-5-3-9-22-11-17)14-18-6-4-10-23-12-18/h1-12,15-16H,13-14H2
• InChIKey: UAYNVFRCVKBSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(pyridin-3-ylmethyl)-2-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N,N-bis(pyridin-3-ylmethyl)-2-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N,N-bis(pyridin-3-ylmethyl)-2-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9429156
• LogD (pH = 7.4): 1.0855322
• Log P: 1.0875524
• Molar Refractivity: 118.0058 cm^3
• Polarizability: 40.437214 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.06
• LOG S: -1.96
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 6