2-(2H-1,2,3-benzotriazol-2-yl)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide

• ChemBase ID: 765497
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: n1(nc2c(n1)cccc2)CC(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C(Cn1nc2c(n1)cccc2)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C17H19N5O2/c1-13-6-4-9-17(24)21(13)11-5-10-18-16(23)12-22-19-14-7-2-3-8-15(14)20-22/h2-4,6-9H,5,10-12H2,1H3,(H,18,23)
• InChIKey: PIAYTYWXPBTFEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]acetamide
• Synonyms: 2-(2H-1,2,3-benzotriazol-2-yl)-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.712345
• LogD (pH = 7.4): 0.71234536
• Log P: 0.7123454
• Molar Refractivity: 104.0572 cm^3
• Polarizability: 35.22683 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -2.75
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 6