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

• ChemBase ID: 674832
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: C(=O)(c1c(c(c2cn(nc2)CCC)nc2c1cc(cc2)C)C)N(C(C)C)C
• Canonical SMILES: CCCn1ncc(c1)c1nc2ccc(cc2c(c1C)C(=O)N(C(C)C)C)C
• InChI: InChI=1S/C22H28N4O/c1-7-10-26-13-17(12-23-26)21-16(5)20(22(27)25(6)14(2)3)18-11-15(4)8-9-19(18)24-21/h8-9,11-14H,7,10H2,1-6H3
• InChIKey: CSFQYQUQIXHNJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3,6-trimethyl-N-(propan-2-yl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N-isopropyl-N,3,6-trimethyl-2-(1-propylpyrazol-4-yl)quinoline-4-carboxamide
• Synonyms: N-isopropyl-N,3,6-trimethyl-2-(1-propyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5692315
• LogD (pH = 7.4): 4.5693827
• Log P: 4.5693846
• Molar Refractivity: 121.0411 cm^3
• Polarizability: 43.945484 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: 3.88
• LOG S: -5.17
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5