5-amino-4-chloro-N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 343855
• Molecular Formular: C16H16ClFN6O
• Molecular Mass: 362.7892432
• Monoisotopic Mass: 362.10581506
• SMILES: n1(nc(c(c1C)CNC(=O)c1c(c([nH]n1)N)Cl)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CNC(=O)c1n[nH]c(c1Cl)N)C
• InChI: InChI=1S/C16H16ClFN6O/c1-8-12(7-20-16(25)14-13(17)15(19)22-21-14)9(2)24(23-8)11-5-3-10(18)4-6-11/h3-6H,7H2,1-2H3,(H,20,25)(H3,19,21,22)
• InChIKey: KNYYDCUVUBZTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-chloro-N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-4-chloro-N-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-4-chloro-N-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.398827
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8850405
• LogD (pH = 7.4): 1.8816944
• Log P: 1.8859313
• Molar Refractivity: 95.0389 cm^3
• Polarizability: 34.81582 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.98
• LOG S: -3.54
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 4