N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 337064
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C14H19N5O2/c1-4-19-8-16-18-11(19)5-6-15-13(20)12-9(2)7-10(3)17-14(12)21/h7-8H,4-6H2,1-3H3,(H,15,20)(H,17,21)
• InChIKey: MYOMAMZZUIGHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.997676
• LogD (pH = 7.4): -0.99760413
• Log P: -0.99751294
• Molar Refractivity: 82.3949 cm^3
• Polarizability: 29.527327 Å^3
• Polar Surface Area: 88.91 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: -0.57
• LOG S: -2.13
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5