N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(4-fluorophenyl)propanamide

• ChemBase ID: 657928
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: n1(c(c(cn1)C)NC(=O)CCc1ccc(F)cc1)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O/c1-12-11-20-22(13(2)15-6-7-15)18(12)21-17(23)10-5-14-3-8-16(19)9-4-14/h3-4,8-9,11,13,15H,5-7,10H2,1-2H3,(H,21,23)
• InChIKey: OIBUFAJWRJJZPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(4-fluorophenyl)propanamide
• IUPAC Traditional name: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-3-(4-fluorophenyl)propanamide
• Synonyms: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-3-(4-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.122881
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8602288
• LogD (pH = 7.4): 3.8602905
• Log P: 3.8602912
• Molar Refractivity: 100.019 cm^3
• Polarizability: 33.278797 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.82
• LOG S: -3.91
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6