3-(4-hydroxy-2-methylquinolin-3-yl)-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]propanamide

• ChemBase ID: 574265
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)CCc1c(c2c(nc1C)cccc2)O
• Canonical SMILES: CCC(n1ncc(c1NC(=O)CCc1c(C)nc2c(c1O)cccc2)C)CC
• InChI: InChI=1S/C22H28N4O2/c1-5-16(6-2)26-22(14(3)13-23-26)25-20(27)12-11-17-15(4)24-19-10-8-7-9-18(19)21(17)28/h7-10,13,16H,5-6,11-12H2,1-4H3,(H,24,28)(H,25,27)
• InChIKey: ZHWAXDFCMMVFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxy-2-methylquinolin-3-yl)-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]propanamide
• IUPAC Traditional name: 3-(4-hydroxy-2-methylquinolin-3-yl)-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]propanamide
• Synonyms: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-3-(4-hydroxy-2-methylquinolin-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.161345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.322685
• LogD (pH = 7.4): 4.323564
• Log P: 4.3243246
• Molar Refractivity: 122.1509 cm^3
• Polarizability: 43.329613 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.87
• LOG S: -5.28
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7