4-ethyl-1-methyl-3-[1-(1,8-naphthyridine-2-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 866248
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2nc3ncccc3cc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1ccc2c(n1)nccc2
• InChI: InChI=1S/C19H22N6O2/c1-3-25-17(22-23(2)19(25)27)14-7-5-11-24(12-14)18(26)15-9-8-13-6-4-10-20-16(13)21-15/h4,6,8-10,14H,3,5,7,11-12H2,1-2H3
• InChIKey: UTJSEPYQJSSUAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-methyl-3-[1-(1,8-naphthyridine-2-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-methyl-5-[1-(1,8-naphthyridine-2-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-methyl-5-[1-(1,8-naphthyridin-2-ylcarbonyl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6187387
• LogD (pH = 7.4): 1.6187408
• Log P: 1.6187408
• Molar Refractivity: 101.1868 cm^3
• Polarizability: 38.26532 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.62
• LOG S: -1.8
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 3