4-(azepane-1-carbonyl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline

• ChemBase ID: 437741
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N3CCCCCC3)c1)cccc2
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cnn(c1)C(C)C)N1CCCCCC1
• InChI: InChI=1S/C22H26N4O/c1-16(2)26-15-17(14-23-26)21-13-19(18-9-5-6-10-20(18)24-21)22(27)25-11-7-3-4-8-12-25/h5-6,9-10,13-16H,3-4,7-8,11-12H2,1-2H3
• InChIKey: YNPDKFFIYOREMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepane-1-carbonyl)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline
• IUPAC Traditional name: 4-(azepane-1-carbonyl)-2-(1-isopropylpyrazol-4-yl)quinoline
• Synonyms: 4-(azepan-1-ylcarbonyl)-2-(1-isopropyl-1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 3.88
• LOG S: -5.15
• Polar Surface Area: 51.02 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9580793
• LogD (pH = 7.4): 3.9581456
• Log P: 3.9581463
• Molar Refractivity: 118.4291 cm^3
• Polarizability: 43.369072 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3