N,3,6-trimethyl-N-(2-methylpropyl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase ID: 518993
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c1(c2nc3c(c(c2C)C(=O)N(CC(C)C)C)cc(cc3)C)cn(nc1)C(C)C
• Canonical SMILES: CC(CN(C(=O)c1c(C)c(nc2c1cc(C)cc2)c1cnn(c1)C(C)C)C)C
• InChI: InChI=1S/C23H30N4O/c1-14(2)12-26(7)23(28)21-17(6)22(18-11-24-27(13-18)15(3)4)25-20-9-8-16(5)10-19(20)21/h8-11,13-15H,12H2,1-7H3
• InChIKey: OHHNQRCGCBYASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3,6-trimethyl-N-(2-methylpropyl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 2-(1-isopropylpyrazol-4-yl)-N,3,6-trimethyl-N-(2-methylpropyl)quinoline-4-carboxamide
• Synonyms: N-isobutyl-2-(1-isopropyl-1H-pyrazol-4-yl)-N,3,6-trimethylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.934205
• LogD (pH = 7.4): 4.9343557
• Log P: 4.9343576
• Molar Refractivity: 125.5127 cm^3
• Polarizability: 45.792038 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.28
• LOG S: -5.61
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5