N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase ID: 848981
• Molecular Formular: C18H18FN5OS
• Molecular Mass: 371.4318232
• Monoisotopic Mass: 371.12160944
• SMILES: n1(c2cc(C(=O)NCCCSCc3ccc(F)cc3)ccn2)cnnc1
• Canonical SMILES: Fc1ccc(cc1)CSCCCNC(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C18H18FN5OS/c19-16-4-2-14(3-5-16)11-26-9-1-7-21-18(25)15-6-8-20-17(10-15)24-12-22-23-13-24/h2-6,8,10,12-13H,1,7,9,11H2,(H,21,25)
• InChIKey: GBVCNSHZXKZPEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC Traditional name: N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• Synonyms: N-{3-[(4-fluorobenzyl)thio]propyl}-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.554274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9983591
• LogD (pH = 7.4): 1.9986893
• Log P: 1.9986936
• Molar Refractivity: 113.0698 cm^3
• Polarizability: 37.513096 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -3.23
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8