N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-fluoro-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 531560
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: C1(C(=O)N(CCCn2nc(cc2C)C)C)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(CCCn1nc(cc1C)C)C)F
• InChI: InChI=1S/C19H23FN4O2/c1-12-9-13(2)24(22-12)8-4-7-23(3)19(26)16-11-18(25)21-17-6-5-14(20)10-15(16)17/h5-6,9-10,16H,4,7-8,11H2,1-3H3,(H,21,25)
• InChIKey: VSSJJDDZFDFWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-fluoro-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-fluoro-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-fluoro-N-methyl-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.933338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1398878
• LogD (pH = 7.4): 1.1429082
• Log P: 1.142947
• Molar Refractivity: 109.8568 cm^3
• Polarizability: 36.36285 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -3.3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5