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

• ChemBase ID: 775347
• Molecular Formular: C22H29FN4O2
• Molecular Mass: 400.4896632
• Monoisotopic Mass: 400.22745441
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)CO)C)C(=O)NCc1c(F)cccc1
• Canonical SMILES: OCC1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C22H29FN4O2/c1-26-20-7-6-17(27-10-8-15(14-28)9-11-27)12-18(20)21(25-26)22(29)24-13-16-4-2-3-5-19(16)23/h2-5,15,17,28H,6-14H2,1H3,(H,24,29)
• InChIKey: BDBKIRPONFSYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(2-fluorobenzyl)-5-[4-(hydroxymethyl)-1-piperidinyl]-1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.80355
• LogD (pH = 7.4): 0.9527948
• Log P: 2.0454838
• Molar Refractivity: 122.8458 cm^3
• Polarizability: 41.801674 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.02
• LOG S: -5.04
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5