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

• ChemBase ID: 623101
• Molecular Formular: C18H17FN4O
• Molecular Mass: 324.3521832
• Monoisotopic Mass: 324.1386394
• SMILES: n1[nH]c2c(c1CNC(=O)c1c3c(nc(c1)C)cc(cc3)F)CCC2
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C18H17FN4O/c1-10-7-14(12-6-5-11(19)8-16(12)21-10)18(24)20-9-17-13-3-2-4-15(13)22-23-17/h5-8H,2-4,9H2,1H3,(H,20,24)(H,22,23)
• InChIKey: MZXRLIHBSYHRCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7387495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.35985
• LogD (pH = 7.4): 2.36118
• Log P: 2.3611972
• Molar Refractivity: 89.4528 cm^3
• Polarizability: 34.076527 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.81
• LOG S: -3.97
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3