4-(azepane-1-carbonyl)-8-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline

• ChemBase ID: 618476
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(c2nc3c(c(C(=O)N4CCCCCC4)c2)cccc3C)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cc(nc2c1cccc2C)c1cnn(c1)C(C)C)N1CCCCCC1
• InChI: InChI=1S/C23H28N4O/c1-16(2)27-15-18(14-24-27)21-13-20(19-10-8-9-17(3)22(19)25-21)23(28)26-11-6-4-5-7-12-26/h8-10,13-16H,4-7,11-12H2,1-3H3
• InChIKey: CMJOPHLVSRXNRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepane-1-carbonyl)-8-methyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline
• IUPAC Traditional name: 4-(azepane-1-carbonyl)-2-(1-isopropylpyrazol-4-yl)-8-methylquinoline
• Synonyms: 4-(azepan-1-ylcarbonyl)-2-(1-isopropyl-1H-pyrazol-4-yl)-8-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4715014
• LogD (pH = 7.4): 4.471567
• Log P: 4.4715676
• Molar Refractivity: 123.4703 cm^3
• Polarizability: 45.13449 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.38
• LOG S: -5.68
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3