2-(2-fluorophenyl)-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase ID: 553086
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(Cc1ccccc1F)NCC1CCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H23FN4O/c1-22-11-15(10-21-22)13-23-7-6-14(12-23)9-20-18(24)8-16-4-2-3-5-17(16)19/h2-5,10-11,14H,6-9,12-13H2,1H3,(H,20,24)
• InChIKey: UZOZXRABBOCGON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC Traditional name: 2-(2-fluorophenyl)-N-({1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• Synonyms: 2-(2-fluorophenyl)-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.567303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3189833
• LogD (pH = 7.4): 0.4522517
• Log P: 1.4071577
• Molar Refractivity: 103.3862 cm^3
• Polarizability: 34.888313 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.4
• LOG S: -1.95
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6