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

• ChemBase ID: 337535
• Molecular Formular: C18H19F2N5S
• Molecular Mass: 375.4387664
• Monoisotopic Mass: 375.13292307
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(nns1)C(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: CC(c1nnsc1CN1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H19F2N5S/c1-10(2)17-16(26-24-23-17)9-25-6-5-15-12(8-25)18(22-21-15)11-3-4-13(19)14(20)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,21,22)
• InChIKey: JRNAIJGDGYETDJ-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}-4-(propan-2-yl)-1,2,3-thiadiazole
• IUPAC Traditional name: 5-{[3-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-4-isopropyl-1,2,3-thiadiazole
• Synonyms: 3-(3,4-difluorophenyl)-5-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.364458
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7401955
• LogD (pH = 7.4): 3.9851496
• Log P: 4.089037
• Molar Refractivity: 99.2702 cm^3
• Polarizability: 37.478172 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: 3.28
• LOG S: -3.72
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4