N-[(2,5-difluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 852255
• Molecular Formular: C16H13F2N3OS
• Molecular Mass: 333.3557264
• Monoisotopic Mass: 333.07473949
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1[nH]nc(c1)c1ccc(s1)C)F
• InChI: InChI=1S/C16H13F2N3OS/c1-9-2-5-15(23-9)13-7-14(21-20-13)16(22)19-8-10-6-11(17)3-4-12(10)18/h2-7H,8H2,1H3,(H,19,22)(H,20,21)
• InChIKey: AJPSYFWZPNWUSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-difluorophenyl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(2,5-difluorophenyl)methyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(2,5-difluorobenzyl)-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.989606
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.737567
• LogD (pH = 7.4): 3.72695
• Log P: 3.7377088
• Molar Refractivity: 85.3538 cm^3
• Polarizability: 32.165924 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.88
• LOG S: -4.09
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4