N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-fluoro-4-methoxybenzamide

• ChemBase ID: 496030
• Molecular Formular: C16H20FN3O2
• Molecular Mass: 305.3473032
• Monoisotopic Mass: 305.15395512
• SMILES: c1(NC(=O)c2cc(c(cc2)OC)F)c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C16H20FN3O2/c1-4-5-8-20-15(11(2)10-18-20)19-16(21)12-6-7-14(22-3)13(17)9-12/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,21)
• InChIKey: DVWMUNYCTMJMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-fluoro-4-methoxybenzamide
• IUPAC Traditional name: N-(2-butyl-4-methylpyrazol-3-yl)-3-fluoro-4-methoxybenzamide
• Synonyms: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-3-fluoro-4-methoxybenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -3.51
• Polar Surface Area: 56.15 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.090872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4045696
• LogD (pH = 7.4): 3.4046311
• Log P: 3.4046328
• Molar Refractivity: 95.3426 cm^3
• Polarizability: 31.008175 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6