N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 634104
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: c1([nH]nnc1)C(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C(c1cnn[nH]1)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C12H15N5O2/c1-9-4-2-5-11(18)17(9)7-3-6-13-12(19)10-8-14-16-15-10/h2,4-5,8H,3,6-7H2,1H3,(H,13,19)(H,14,15,16)
• InChIKey: OTAVZAJNGKITNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propyl]-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1623273
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.86128634
• LogD (pH = 7.4): -1.8871021
• Log P: -0.7780831
• Molar Refractivity: 73.6125 cm^3
• Polarizability: 25.74189 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: -0.46
• LOG S: -2.02
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5