N-[(2-chloro-6-fluorophenyl)methyl]-N,3-diethyl-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 669246
• Molecular Formular: C16H19ClFN3O
• Molecular Mass: 323.7929632
• Monoisotopic Mass: 323.12006814
• SMILES: c1([nH]nc(c1C)CC)C(=O)N(Cc1c(F)cccc1Cl)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1C)CC)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C16H19ClFN3O/c1-4-14-10(3)15(20-19-14)16(22)21(5-2)9-11-12(17)7-6-8-13(11)18/h6-8H,4-5,9H2,1-3H3,(H,19,20)
• InChIKey: JELFJVXSTBSMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N,3-diethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-N,5-diethyl-4-methyl-2H-pyrazole-3-carboxamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N,3-diethyl-4-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.691755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6686654
• LogD (pH = 7.4): 3.6687553
• Log P: 3.6687784
• Molar Refractivity: 87.1367 cm^3
• Polarizability: 32.04816 Å^3
• Polar Surface Area: 48.99 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: 2.3
• LOG S: -3.52
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5