N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 820642
• Molecular Formular: C25H28FN5O2S
• Molecular Mass: 481.5855232
• Monoisotopic Mass: 481.19477438
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C(=O)c2sccc2)CC1)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nn(c2c1CC(CC2)N1CCN(CC1)C(=O)c1cccs1)C
• InChI: InChI=1S/C25H28FN5O2S/c1-29-21-9-8-19(30-10-12-31(13-11-30)25(33)22-3-2-14-34-22)15-20(21)23(28-29)24(32)27-16-17-4-6-18(26)7-5-17/h2-7,14,19H,8-13,15-16H2,1H3,(H,27,32)
• InChIKey: PDOVPMFMWSUKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-1-methyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(4-fluorobenzyl)-1-methyl-5-[4-(2-thienylcarbonyl)-1-piperazinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3287253
• LogD (pH = 7.4): 3.0812693
• Log P: 3.1078932
• Molar Refractivity: 142.1852 cm^3
• Polarizability: 48.633247 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.67
• LOG S: -6.38
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5