N-[(2-fluorophenyl)methyl]-1-methyl-5-{[3-(morpholin-4-yl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 562546
• Molecular Formular: C23H32FN5O2
• Molecular Mass: 429.5308832
• Monoisotopic Mass: 429.25400351
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCCN1CCOCC1)C(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCCN1CCOCC1)CC2)C)NCc1ccccc1F
• InChI: InChI=1S/C23H32FN5O2/c1-28-21-8-7-18(25-9-4-10-29-11-13-31-14-12-29)15-19(21)22(27-28)23(30)26-16-17-5-2-3-6-20(17)24/h2-3,5-6,18,25H,4,7-16H2,1H3,(H,26,30)
• InChIKey: YZNYNXUTCHSCCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-1-methyl-5-{[3-(morpholin-4-yl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-1-methyl-5-{[3-(morpholin-4-yl)propyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: N-(2-fluorobenzyl)-1-methyl-5-{[3-(4-morpholinyl)propyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.167723
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0446646
• LogD (pH = 7.4): -0.6554885
• Log P: 1.7438793
• Molar Refractivity: 130.9678 cm^3
• Polarizability: 45.237415 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2
• Log P: 2.33
• LOG S: -3.79