N-{2-[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 416732
• Molecular Formular: C21H19FN6OS
• Molecular Mass: 422.4785632
• Monoisotopic Mass: 422.13250848
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(n2nccc2)cc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H19FN6OS/c1-30-21-26-25-19(28(21)18-9-5-16(22)6-10-18)11-13-23-20(29)15-3-7-17(8-4-15)27-14-2-12-24-27/h2-10,12,14H,11,13H2,1H3,(H,23,29)
• InChIKey: AEVJEJTYJOZPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-{2-[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}-4-(pyrazol-1-yl)benzamide
• Synonyms: N-{2-[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}-4-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.425829
• LogD (pH = 7.4): 3.4259138
• Log P: 3.425915
• Molar Refractivity: 127.647 cm^3
• Polarizability: 44.287094 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.5
• LOG S: -7.19
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6