3-(4-fluorophenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 691317
• Molecular Formular: C17H17FN4OS
• Molecular Mass: 344.4064832
• Monoisotopic Mass: 344.1107104
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C17H17FN4OS/c1-11-16(24-10-20-11)3-2-8-19-17(23)15-9-14(21-22-15)12-4-6-13(18)7-5-12/h4-7,9-10H,2-3,8H2,1H3,(H,19,23)(H,21,22)
• InChIKey: MDRUSAGZWSTXKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-fluorophenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-fluorophenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.05
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 1.58

JChem

• Molar Refractivity: 92.2852 cm^3
• Polarizability: 35.24563 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.433352
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8274236
• LogD (pH = 7.4): 2.8239207
• Log P: 2.8278303