N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 700350
• Molecular Formular: C16H20FN3O2
• Molecular Mass: 305.3473032
• Monoisotopic Mass: 305.15395512
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC(c1cc(F)ccc1)O
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCC(c1cccc(c1)F)O
• InChI: InChI=1S/C16H20FN3O2/c1-3-7-20-11(2)14(9-19-20)16(22)18-10-15(21)12-5-4-6-13(17)8-12/h4-6,8-9,15,21H,3,7,10H2,1-2H3,(H,18,22)
• InChIKey: WULABJIDNKBGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyl-1-propylpyrazole-4-carboxamide
• Synonyms: N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.535577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7911096
• LogD (pH = 7.4): 1.7911532
• Log P: 1.791154
• Molar Refractivity: 94.1503 cm^3
• Polarizability: 30.77778 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -3.11
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6