4-(azepane-1-carbonyl)-2-(1-ethyl-1H-pyrazol-4-yl)quinoline

• ChemBase ID: 690435
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(C(=O)N2CCCCCC2)cc(c2cn(nc2)CC)nc2c1cccc2
• Canonical SMILES: CCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H24N4O/c1-2-25-15-16(14-22-25)20-13-18(17-9-5-6-10-19(17)23-20)21(26)24-11-7-3-4-8-12-24/h5-6,9-10,13-15H,2-4,7-8,11-12H2,1H3
• InChIKey: DKGSXGGRLSIVDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepane-1-carbonyl)-2-(1-ethyl-1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 4-(azepane-1-carbonyl)-2-(1-ethylpyrazol-4-yl)quinoline
• Synonyms: 4-(azepan-1-ylcarbonyl)-2-(1-ethyl-1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 114.0103 cm^3
• Polarizability: 41.52266 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5415022
• LogD (pH = 7.4): 3.5415704
• Log P: 3.5415714

供应商提供(Chembridge)

• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 3.57
• LOG S: -4.79