N-(1-{3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)-2-methoxyacetamide

• ChemBase ID: 839475
• Molecular Formular: C23H23FN4O3
• Molecular Mass: 422.4521232
• Monoisotopic Mass: 422.17541884
• SMILES: n1(ncc(c1)NC(=O)COC)c1cc(C(=O)N2CC(c3c(F)cccc3)CC2)ccc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1cccc(c1)C(=O)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C23H23FN4O3/c1-31-15-22(29)26-18-12-25-28(14-18)19-6-4-5-16(11-19)23(30)27-10-9-17(13-27)20-7-2-3-8-21(20)24/h2-8,11-12,14,17H,9-10,13,15H2,1H3,(H,26,29)
• InChIKey: NEJWNIPUNGAWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)-2-methoxyacetamide
• IUPAC Traditional name: N-(1-{3-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}pyrazol-4-yl)-2-methoxyacetamide
• Synonyms: N-[1-(3-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -6.27

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.090944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.467912
• LogD (pH = 7.4): 2.4678376
• Log P: 2.4679217
• Molar Refractivity: 116.9319 cm^3
• Polarizability: 43.56079 Å^3
• Polar Surface Area: 76.46 Å^2