N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 670452
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCCCn1c(=O)cccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCCCn1ccccc1=O
• InChI: InChI=1S/C15H15N5O2/c21-14-4-1-2-8-20(14)9-3-7-16-15(22)11-5-6-12-13(10-11)18-19-17-12/h1-2,4-6,8,10H,3,7,9H2,(H,16,22)(H,17,18,19)
• InChIKey: KQTBQFNUSIEWNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-[3-(2-oxopyridin-1-yl)propyl]-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-[3-(2-oxopyridin-1(2H)-yl)propyl]-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.217273
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5037585
• LogD (pH = 7.4): 0.44461638
• Log P: 0.5045713
• Molar Refractivity: 83.8716 cm^3
• Polarizability: 31.338203 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.5
• LOG S: -1.79
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5