3-{4-[3-fluoro-5-(propan-2-yloxy)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}propanamide

• ChemBase ID: 475237
• Molecular Formular: C17H22FN3O2
• Molecular Mass: 319.3738832
• Monoisotopic Mass: 319.16960518
• SMILES: c1(c(nn(c1C)CCC(=O)N)C)c1cc(cc(c1)F)OC(C)C
• Canonical SMILES: NC(=O)CCn1nc(c(c1C)c1cc(F)cc(c1)OC(C)C)C
• InChI: InChI=1S/C17H22FN3O2/c1-10(2)23-15-8-13(7-14(18)9-15)17-11(3)20-21(12(17)4)6-5-16(19)22/h7-10H,5-6H2,1-4H3,(H2,19,22)
• InChIKey: YCICIPMNOMAULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[3-fluoro-5-(propan-2-yloxy)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}propanamide
• IUPAC Traditional name: 3-[4-(3-fluoro-5-isopropoxyphenyl)-3,5-dimethylpyrazol-1-yl]propanamide
• Synonyms: 3-[4-(3-fluoro-5-isopropoxyphenyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.242136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0442426
• LogD (pH = 7.4): 2.045711
• Log P: 2.0457299
• Molar Refractivity: 98.292 cm^3
• Polarizability: 34.196 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -3.77
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 6