N-cyclopentyl-2-({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propanamide

• ChemBase ID: 468226
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(C(=O)NC1CCCC1)C)C
• Canonical SMILES: CC(C(=O)NC1CCCC1)N(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C19H25FN4O/c1-13(19(25)22-17-5-3-4-6-17)24(2)12-15-11-21-23-18(15)14-7-9-16(20)10-8-14/h7-11,13,17H,3-6,12H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: GTPSFMVAHLRMEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propanamide
• IUPAC Traditional name: N-cyclopentyl-2-({[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}(methyl)amino)propanamide
• Synonyms: N-cyclopentyl-2-[{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.593853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.999344
• LogD (pH = 7.4): 2.5155818
• Log P: 2.7469378
• Molar Refractivity: 97.2288 cm^3
• Polarizability: 38.141075 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: 3.04
• LOG S: -4.31
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6