N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 864402
• Molecular Formular: C20H27FN4O
• Molecular Mass: 358.4529832
• Monoisotopic Mass: 358.21688972
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C20H27FN4O/c1-3-6-17-13-18(24(2)23-17)20(26)22-14-19(25-11-4-5-12-25)15-7-9-16(21)10-8-15/h7-10,13,19H,3-6,11-12,14H2,1-2H3,(H,22,26)
• InChIKey: GTQPHASIJVCHOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-methyl-5-propylpyrazole-3-carboxamide
• Synonyms: N-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.418539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9347272
• LogD (pH = 7.4): 2.609803
• Log P: 3.023282
• Molar Refractivity: 112.6927 cm^3
• Polarizability: 38.280315 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -3.38
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7