N-[(2S)-butan-2-yl]-7-methoxy-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase ID: 509956
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(C(=O)N[C@H](CC)C)c2c(nc(c3c[nH]nc3)c1)cc(cc2)OC
• Canonical SMILES: CC[C@@H](NC(=O)c1cc(nc2c1ccc(c2)OC)c1c[nH]nc1)C
• InChI: InChI=1S/C18H20N4O2/c1-4-11(2)21-18(23)15-8-16(12-9-19-20-10-12)22-17-7-13(24-3)5-6-14(15)17/h5-11H,4H2,1-3H3,(H,19,20)(H,21,23)/t11-/m0/s1
• InChIKey: GTKVXSGFULQJLP-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-butan-2-yl]-7-methoxy-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N-[(2S)-butan-2-yl]-7-methoxy-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• Synonyms: 7-methoxy-N-[(1S)-1-methylpropyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.254446
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6805694
• LogD (pH = 7.4): 2.680703
• Log P: 2.6807106
• Molar Refractivity: 92.5606 cm^3
• Polarizability: 37.44652 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.49
• LOG S: -4.55
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5