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

• ChemBase ID: 552642
• Molecular Formular: C21H26FN5O2
• Molecular Mass: 399.4618432
• Monoisotopic Mass: 399.20705332
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C=O)CC1)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=CN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C21H26FN5O2/c1-25-19-7-6-17(27-10-8-26(14-28)9-11-27)12-18(19)20(24-25)21(29)23-13-15-2-4-16(22)5-3-15/h2-5,14,17H,6-13H2,1H3,(H,23,29)
• InChIKey: PDIGLNSKYZNMGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-5-(4-formylpiperazin-1-yl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-5-(4-formylpiperazin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(4-fluorobenzyl)-5-(4-formyl-1-piperazinyl)-1-methyl-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): 0.13760287
• LogD (pH = 7.4): 1.2247707
• Log P: 1.2921387
• Molar Refractivity: 120.1343 cm^3
• Polarizability: 40.57736 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -3.58
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4