N-[(4-fluorophenyl)methyl]-1-methyl-5-[methyl(1,2-oxazol-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 543090
• Molecular Formular: C21H24FN5O2
• Molecular Mass: 397.4459632
• Monoisotopic Mass: 397.19140325
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nocc1)C)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCc1ccc(cc1)F)Cc1ccon1
• InChI: InChI=1S/C21H24FN5O2/c1-26(13-16-9-10-29-25-16)17-7-8-19-18(11-17)20(24-27(19)2)21(28)23-12-14-3-5-15(22)6-4-14/h3-6,9-10,17H,7-8,11-13H2,1-2H3,(H,23,28)
• InChIKey: PQYFDWSAEASLLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-1-methyl-5-[methyl(1,2-oxazol-3-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-1-methyl-5-[methyl(1,2-oxazol-3-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(4-fluorobenzyl)-5-[(3-isoxazolylmethyl)(methyl)amino]-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): 0.6233671
• LogD (pH = 7.4): 2.17626
• Log P: 2.4373138
• Molar Refractivity: 119.8359 cm^3
• Polarizability: 40.147556 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.13
• LOG S: -4.86
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6