N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-8-fluoro-N-methylquinoline-2-carboxamide

• ChemBase ID: 750581
• Molecular Formular: C20H21FN4O
• Molecular Mass: 352.4053432
• Monoisotopic Mass: 352.16993953
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)c1nc2c(F)cccc2cc1)C
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C20H21FN4O/c1-25(12-18-14-7-3-2-4-9-16(14)23-24-18)20(26)17-11-10-13-6-5-8-15(21)19(13)22-17/h5-6,8,10-11H,2-4,7,9,12H2,1H3,(H,23,24)
• InChIKey: FFLLZZXDWHJDPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-8-fluoro-N-methylquinoline-2-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-8-fluoro-N-methylquinoline-2-carboxamide
• Synonyms: 8-fluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7283788
• LogD (pH = 7.4): 3.7284892
• Log P: 3.7284906
• Molar Refractivity: 98.588 cm^3
• Polarizability: 37.841057 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -4.28
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3