5-{3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 832029
• Molecular Formular: C17H16FN5S
• Molecular Mass: 341.4058432
• Monoisotopic Mass: 341.11104476
• SMILES: n1c(n(nc1C1CC1)Cc1ccc(F)cc1)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)c1nc(nn1Cc1ccc(cc1)F)C1CC1
• InChI: InChI=1S/C17H16FN5S/c1-24-17-19-8-13(9-20-17)16-21-15(12-4-5-12)22-23(16)10-11-2-6-14(18)7-3-11/h2-3,6-9,12H,4-5,10H2,1H3
• InChIKey: LLJZJWOUSHLUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-cyclopropyl-1-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-{5-cyclopropyl-2-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl}-2-(methylsulfanyl)pyrimidine
• Synonyms: 5-[3-cyclopropyl-1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]-2-(methylthio)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1354995
• LogD (pH = 7.4): 4.1355243
• Log P: 4.1355247
• Molar Refractivity: 115.4589 cm^3
• Polarizability: 35.39143 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -4.23
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 5