N-[1-(3,5-difluorophenyl)cyclopropyl]-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 466289
• Molecular Formular: C19H15F2N3O
• Molecular Mass: 339.3387064
• Monoisotopic Mass: 339.11831856
• SMILES: C1(NC(=O)c2cc(n3nccc3)ccc2)(c2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(F)cc(c1)C1(CC1)NC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H15F2N3O/c20-15-10-14(11-16(21)12-15)19(5-6-19)23-18(25)13-3-1-4-17(9-13)24-8-2-7-22-24/h1-4,7-12H,5-6H2,(H,23,25)
• InChIKey: WPOKIPRTRKMDHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-difluorophenyl)cyclopropyl]-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[1-(3,5-difluorophenyl)cyclopropyl]-3-(pyrazol-1-yl)benzamide
• Synonyms: N-[1-(3,5-difluorophenyl)cyclopropyl]-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 2.88
• LOG S: -4.13

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.544284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5325336
• LogD (pH = 7.4): 3.53259
• Log P: 3.5325909
• Molar Refractivity: 90.541 cm^3
• Polarizability: 33.961254 Å^3
• Polar Surface Area: 46.92 Å^2