3-(5-methyl-4H-1,2,4-triazol-3-yl)-N-(1,2,3,4-tetrahydroquinolin-1-yl)propanamide

• ChemBase ID: 514735
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: N1(NC(=O)CCc2nnc([nH]2)C)c2c(CCC1)cccc2
• Canonical SMILES: O=C(NN1CCCc2c1cccc2)CCc1nnc([nH]1)C
• InChI: InChI=1S/C15H19N5O/c1-11-16-14(18-17-11)8-9-15(21)19-20-10-4-6-12-5-2-3-7-13(12)20/h2-3,5,7H,4,6,8-10H2,1H3,(H,19,21)(H,16,17,18)
• InChIKey: MSINAXVXKJZXQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-4H-1,2,4-triazol-3-yl)-N-(1,2,3,4-tetrahydroquinolin-1-yl)propanamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-quinolin-1-yl)-3-(5-methyl-4H-1,2,4-triazol-3-yl)propanamide
• Synonyms: N-(3,4-dihydro-1(2H)-quinolinyl)-3-(5-methyl-4H-1,2,4-triazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.673175
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.790934
• LogD (pH = 7.4): 0.79173356
• Log P: 0.7919501
• Molar Refractivity: 92.2224 cm^3
• Polarizability: 30.217585 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.99
• LOG S: -4.12
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4