N-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 559368
• Molecular Formular: C16H20FN3O2
• Molecular Mass: 305.3473032
• Monoisotopic Mass: 305.15395512
• SMILES: c1(C(=O)N(Cc2cc(F)ccc2)C(COC)C)n(ncc1)C
• Canonical SMILES: COCC(N(C(=O)c1ccnn1C)Cc1cccc(c1)F)C
• InChI: InChI=1S/C16H20FN3O2/c1-12(11-22-3)20(10-13-5-4-6-14(17)9-13)16(21)15-7-8-18-19(15)2/h4-9,12H,10-11H2,1-3H3
• InChIKey: POJBGLRSNVNKCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)-2-methylpyrazole-3-carboxamide
• Synonyms: N-(3-fluorobenzyl)-N-(2-methoxy-1-methylethyl)-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8558593
• LogD (pH = 7.4): 1.8558738
• Log P: 1.855874
• Molar Refractivity: 94.002 cm^3
• Polarizability: 30.926788 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.38
• LOG S: -1.75
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6