N-[1-(3-fluorophenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]cyclobutanecarboxamide

• ChemBase ID: 629082
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: n1(nc(c2c1cccc2N1CCOCC1)NC(=O)C1CCC1)c1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC1)Nc1nn(c2c1c(ccc2)N1CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O2/c23-16-6-2-7-17(14-16)27-19-9-3-8-18(26-10-12-29-13-11-26)20(19)21(25-27)24-22(28)15-4-1-5-15/h2-3,6-9,14-15H,1,4-5,10-13H2,(H,24,25,28)
• InChIKey: VHKNEIADWHFACA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-fluorophenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]cyclobutanecarboxamide
• IUPAC Traditional name: N-[1-(3-fluorophenyl)-4-(morpholin-4-yl)indazol-3-yl]cyclobutanecarboxamide
• Synonyms: N-[1-(3-fluorophenyl)-4-morpholin-4-yl-1H-indazol-3-yl]cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.301068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1667147
• LogD (pH = 7.4): 4.1666684
• Log P: 4.1667204
• Molar Refractivity: 111.6436 cm^3
• Polarizability: 42.70248 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: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.63
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4