5-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 851725
• Molecular Formular: C18H17F2N5S
• Molecular Mass: 373.4228864
• Monoisotopic Mass: 373.11727301
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cnc(nc1)SC)c1cc(c(cc1)F)F
• Canonical SMILES: CSc1ncc(cn1)CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H17F2N5S/c1-26-18-21-7-11(8-22-18)9-25-5-4-16-13(10-25)17(24-23-16)12-2-3-14(19)15(20)6-12/h2-3,6-8H,4-5,9-10H2,1H3,(H,23,24)
• InChIKey: MIQSYHFEUDRQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(3,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-{[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2-(methylsulfanyl)pyrimidine
• Synonyms: 3-(3,4-difluorophenyl)-5-{[2-(methylthio)-5-pyrimidinyl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.364466
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4640875
• LogD (pH = 7.4): 3.0663815
• Log P: 3.3764603
• Molar Refractivity: 100.7644 cm^3
• Polarizability: 38.200806 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -4.92
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3