N-[(4-fluorophenyl)methyl]-1-methyl-5-{[2-(4-sulfamoylphenyl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 783115
• Molecular Formular: C24H28FN5O3S
• Molecular Mass: 485.5742232
• Monoisotopic Mass: 485.189689
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1ccc(S(=O)(=O)N)cc1)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(NCCc1ccc(cc1)S(=O)(=O)N)CC2)C
• InChI: InChI=1S/C24H28FN5O3S/c1-30-22-11-8-19(27-13-12-16-4-9-20(10-5-16)34(26,32)33)14-21(22)23(29-30)24(31)28-15-17-2-6-18(25)7-3-17/h2-7,9-10,19,27H,8,11-15H2,1H3,(H,28,31)(H2,26,32,33)
• InChIKey: RZAHJPKTEHFVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-1-methyl-5-{[2-(4-sulfamoylphenyl)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-1-methyl-5-{[2-(4-sulfamoylphenyl)ethyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 5-({2-[4-(aminosulfonyl)phenyl]ethyl}amino)-N-(4-fluorobenzyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.503518
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6964708
• LogD (pH = 7.4): 0.2220143
• Log P: 2.1884298
• Molar Refractivity: 140.5343 cm^3
• Polarizability: 49.35943 Å^3
• Polar Surface Area: 119.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.77
• LOG S: -5.51
• Polar Surface Area: 119.11 Å^2
• Rotatable Bonds: 8