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

• ChemBase ID: 498626
• Molecular Formular: C22H24FN5O
• Molecular Mass: 393.4572632
• Monoisotopic Mass: 393.19648863
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1ccncc1)C(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1ccncc1)CC2)C)NCc1ccccc1F
• InChI: InChI=1S/C22H24FN5O/c1-28-20-7-6-17(25-13-15-8-10-24-11-9-15)12-18(20)21(27-28)22(29)26-14-16-4-2-3-5-19(16)23/h2-5,8-11,17,25H,6-7,12-14H2,1H3,(H,26,29)
• InChIKey: CXYLGAALRJCUQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-1-methyl-5-[(pyridin-4-ylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-1-methyl-5-[(pyridin-4-ylmethyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(2-fluorobenzyl)-1-methyl-5-[(4-pyridinylmethyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.167696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7022897
• LogD (pH = 7.4): 0.669331
• Log P: 2.3905761
• Molar Refractivity: 121.4645 cm^3
• Polarizability: 41.376316 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.19
• LOG S: -5.17
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6