N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 483640
• Molecular Formular: C22H23FN4O
• Molecular Mass: 378.4426232
• Monoisotopic Mass: 378.1855896
• SMILES: C(c1c(F)cccc1)(N1CCCC1)CNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C22H23FN4O/c23-19-6-2-1-5-18(19)21(27-13-3-4-14-27)15-24-22(28)17-9-7-16(8-10-17)20-11-12-25-26-20/h1-2,5-12,21H,3-4,13-15H2,(H,24,28)(H,25,26)
• InChIKey: YZIYYDFOGXWJRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[2-(2-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.367616
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7543962
• LogD (pH = 7.4): 3.3877726
• Log P: 3.736206
• Molar Refractivity: 108.544 cm^3
• Polarizability: 42.003635 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -4.06
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6