4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(1-propyl-1H-pyrazol-4-yl)quinoline

• ChemBase ID: 499827
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1(C(=O)c2cc(c3cn(nc3)CCC)nc3c2cccc3)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: CCCn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C22H24N4O/c1-2-9-25-14-16(12-23-25)21-11-19(18-5-3-4-6-20(18)24-21)22(27)26-13-15-7-8-17(26)10-15/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3/t15-,17-/m0/s1
• InChIKey: HJXSDUISQIJKRP-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(1-propyl-1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-(1-propylpyrazol-4-yl)quinoline
• Synonyms: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-2-(1-propyl-1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5706637
• LogD (pH = 7.4): 3.5707312
• Log P: 3.570732
• Molar Refractivity: 116.3435 cm^3
• Polarizability: 42.62908 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.29
• LOG S: -4.64
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4