N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase ID: 396012
• Molecular Formular: C23H19F2N5O2
• Molecular Mass: 435.4260664
• Monoisotopic Mass: 435.15068131
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NC1c2c(n(nc2)c2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C23H19F2N5O2/c1-29-23(32)15-6-3-2-5-14(15)21(28-29)22(31)27-18-7-4-8-19-16(18)12-26-30(19)20-10-9-13(24)11-17(20)25/h2-3,5-6,9-12,18H,4,7-8H2,1H3,(H,27,31)
• InChIKey: DSAJDNCPAFNTCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC Traditional name: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-methyl-4-oxophthalazine-1-carboxamide
• Synonyms: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.646925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2835436
• LogD (pH = 7.4): 3.283597
• Log P: 3.2836199
• Molar Refractivity: 115.0272 cm^3
• Polarizability: 42.50091 Å^3
• Polar Surface Area: 79.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.33
• LOG S: -7.13
• Polar Surface Area: 81.81 Å^2
• Rotatable Bonds: 3