3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide

• ChemBase ID: 385703
• Molecular Formular: C16H16ClN5O
• Molecular Mass: 329.78414
• Monoisotopic Mass: 329.10433784
• SMILES: n1c(n[nH]c1CCC(=O)N(Cc1c2c(nccc2)ccc1)C)Cl
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C16H16ClN5O/c1-22(15(23)8-7-14-19-16(17)21-20-14)10-11-4-2-6-13-12(11)5-3-9-18-13/h2-6,9H,7-8,10H2,1H3,(H,19,20,21)
• InChIKey: IKVRXJOVQQHHOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• IUPAC Traditional name: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-N-methyl-N-(quinolin-5-ylmethyl)propanamide
• Synonyms: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-N-methyl-N-(5-quinolinylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.375584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9512758
• LogD (pH = 7.4): 1.9271418
• Log P: 1.9699253
• Molar Refractivity: 89.9016 cm^3
• Polarizability: 34.88255 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -2.9
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 5