5-(3-fluorophenoxymethyl)-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 545463
• Molecular Formular: C16H15FN4O2S
• Molecular Mass: 346.3793032
• Monoisotopic Mass: 346.08997496
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCCc1ncsc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCCc1cscn1
• InChI: InChI=1S/C16H15FN4O2S/c17-11-2-1-3-14(6-11)23-8-13-7-15(21-20-13)16(22)18-5-4-12-9-24-10-19-12/h1-3,6-7,9-10H,4-5,8H2,(H,18,22)(H,20,21)
• InChIKey: IKPLVVRQJWGHHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.114002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0684588
• LogD (pH = 7.4): 2.060743
• Log P: 2.068852
• Molar Refractivity: 88.5164 cm^3
• Polarizability: 32.91532 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -5.5
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7