N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 847664
• Molecular Formular: C21H19N5O2
• Molecular Mass: 373.40786
• Monoisotopic Mass: 373.15387487
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C21H19N5O2/c27-20(16-11-12-17(23-21(16)28)15-7-2-1-3-8-15)22-13-6-14-26-19-10-5-4-9-18(19)24-25-26/h1-5,7-12H,6,13-14H2,(H,22,27)(H,23,28)
• InChIKey: OYFXHIBYXJCDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.11014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6321223
• LogD (pH = 7.4): 1.6313868
• Log P: 1.632136
• Molar Refractivity: 118.6921 cm^3
• Polarizability: 41.21396 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.92
• LOG S: -3.56
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6