N-{2-[(pyridin-3-yl)amino]ethyl}-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 759175
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCCNc2cnccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)NCCNc1cccnc1
• InChI: InChI=1S/C16H16N6O/c23-16(19-9-8-18-12-4-3-7-17-10-12)14-6-2-1-5-13(14)15-20-11-21-22-15/h1-7,10-11,18H,8-9H2,(H,19,23)(H,20,21,22)
• InChIKey: MAUSXEZRCSXHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(pyridin-3-yl)amino]ethyl}-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[2-(pyridin-3-ylamino)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[2-(pyridin-3-ylamino)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.83
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8143987
• LogD (pH = 7.4): 1.0729052
• Log P: 1.0938784
• Molar Refractivity: 100.4316 cm^3
• Polarizability: 32.88596 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.79
• LOG S: -2.08
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 6