N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(morpholin-4-yl)benzamide

• ChemBase ID: 587292
• Molecular Formular: C24H25FN4O2
• Molecular Mass: 420.4793032
• Monoisotopic Mass: 420.19615428
• SMILES: n1(c2c(cn1)C(NC(=O)c1ccc(N3CCOCC3)cc1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCOCC1)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C24H25FN4O2/c25-20-4-1-2-6-23(20)29-22-7-3-5-21(19(22)16-26-29)27-24(30)17-8-10-18(11-9-17)28-12-14-31-15-13-28/h1-2,4,6,8-11,16,21H,3,5,7,12-15H2,(H,27,30)
• InChIKey: VRQZZRIHTIMEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(morpholin-4-yl)benzamide
• IUPAC Traditional name: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(morpholin-4-yl)benzamide
• Synonyms: N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(4-morpholinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.649369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.642908
• LogD (pH = 7.4): 3.6429846
• Log P: 3.6429858
• Molar Refractivity: 118.9402 cm^3
• Polarizability: 44.51879 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -6.38
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4