5-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase ID: 773484
• Molecular Formular: C19H19FN4OS
• Molecular Mass: 370.4437632
• Monoisotopic Mass: 370.12636047
• SMILES: n1(ncc(c1)CN1C(c2sc(C(=O)N)cc2)CCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)CN1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C19H19FN4OS/c20-14-4-1-2-5-15(14)24-12-13(10-22-24)11-23-9-3-6-16(23)17-7-8-18(26-17)19(21)25/h1-2,4-5,7-8,10,12,16H,3,6,9,11H2,(H2,21,25)
• InChIKey: UGNRQIHIQQUCOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-(1-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• Synonyms: 5-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.492643
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3378298
• LogD (pH = 7.4): 2.930012
• Log P: 3.2291617
• Molar Refractivity: 100.755 cm^3
• Polarizability: 38.178413 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -4.54
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 5