N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase ID: 851193
• Molecular Formular: C21H22ClFN6OS
• Molecular Mass: 460.9553832
• Monoisotopic Mass: 460.12483625
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCCc1n(c(nn1)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: ClC(=C)CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C21H22ClFN6OS/c1-13(22)12-31-21-28-26-18(29(21)15-8-6-14(23)7-9-15)10-11-24-20(30)19-16-4-2-3-5-17(16)25-27-19/h6-9H,1-5,10-12H2,(H,24,30)(H,25,27)
• InChIKey: BZSGKWCRAVYNBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC Traditional name: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• Synonyms: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.443229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5986469
• LogD (pH = 7.4): 3.5987391
• Log P: 3.5987792
• Molar Refractivity: 133.9907 cm^3
• Polarizability: 45.840977 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.72
• LOG S: -7.76
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8