N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide

• ChemBase ID: 440020
• Molecular Formular: C16H13F2N5OS
• Molecular Mass: 361.3691264
• Monoisotopic Mass: 361.0808875
• SMILES: n1(c2c(cn1)C(NC(=O)c1nsnc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1nsnc1
• InChI: InChI=1S/C16H13F2N5OS/c17-9-4-5-15(11(18)6-9)23-14-3-1-2-12(10(14)7-19-23)21-16(24)13-8-20-25-22-13/h4-8,12H,1-3H2,(H,21,24)
• InChIKey: SVMLKEDJLMWKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide
• IUPAC Traditional name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1,2,5-thiadiazole-3-carboxamide
• Synonyms: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1,2,5-thiadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.579049
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6643698
• LogD (pH = 7.4): 2.66442
• Log P: 2.664446
• Molar Refractivity: 90.0577 cm^3
• Polarizability: 32.86236 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.88
• LOG S: -5.35
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3