N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase ID: 319520
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: C1(C(=O)NC(Cn2nc(cc2C)C)C)(CC1)c1c(F)cccc1
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C18H22FN3O/c1-12-10-14(3)22(21-12)11-13(2)20-17(23)18(8-9-18)15-6-4-5-7-16(15)19/h4-7,10,13H,8-9,11H2,1-3H3,(H,20,23)
• InChIKey: PLVPBFFQCUDRFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-1-(2-fluorophenyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.296372
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7798297
• LogD (pH = 7.4): 2.7827542
• Log P: 2.7827916
• Molar Refractivity: 98.7266 cm^3
• Polarizability: 33.28449 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.55
• LOG S: -3.68
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5