N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 577681
• Molecular Formular: C17H19ClFN3O
• Molecular Mass: 335.8036632
• Monoisotopic Mass: 335.12006814
• SMILES: c1(CN(C2CC2)C(=O)CCCc2c[nH]nc2)c(F)cccc1Cl
• Canonical SMILES: O=C(N(C1CC1)Cc1c(F)cccc1Cl)CCCc1cn[nH]c1
• InChI: InChI=1S/C17H19ClFN3O/c18-15-4-2-5-16(19)14(15)11-22(13-7-8-13)17(23)6-1-3-12-9-20-21-10-12/h2,4-5,9-10,13H,1,3,6-8,11H2,(H,20,21)
• InChIKey: UCGLQVFNLCWSQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(1H-pyrazol-4-yl)butanamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-(1H-pyrazol-4-yl)butanamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-4-(1H-pyrazol-4-yl)butanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.3815074
• Log P: 3.3815093
• Molar Refractivity: 88.7156 cm^3
• Polarizability: 33.51483 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.3182
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3813653

供应商提供(Chembridge)

• Log P: 2.33
• LOG S: -3.64
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 1