N-methyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase ID: 544605
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N(Cc1n(cnn1)CCC)C
• Canonical SMILES: CCCn1cnnc1CN(C(=O)Cn1c(C)cc(=O)c2c1cccc2)C
• InChI: InChI=1S/C19H23N5O2/c1-4-9-23-13-20-21-18(23)11-22(3)19(26)12-24-14(2)10-17(25)15-7-5-6-8-16(15)24/h5-8,10,13H,4,9,11-12H2,1-3H3
• InChIKey: GBVJDJQRWZLJDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC Traditional name: N-methyl-2-(2-methyl-4-oxoquinolin-1-yl)-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
• Synonyms: N-methyl-2-(2-methyl-4-oxoquinolin-1(4H)-yl)-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.973494
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.92793316
• LogD (pH = 7.4): 0.9280507
• Log P: 0.9280522
• Molar Refractivity: 104.0527 cm^3
• Polarizability: 37.46851 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.68
• LOG S: -3.21
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 6