N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 612353
• Molecular Formular: C26H29N5O2
• Molecular Mass: 443.54076
• Monoisotopic Mass: 443.23212519
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(N3C(=O)NCC3)c(cc1)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C26H29N5O2/c1-16-6-4-8-22(18(16)3)31-23-9-5-7-21(20(23)15-28-31)29-25(32)19-11-10-17(2)24(14-19)30-13-12-27-26(30)33/h4,6,8,10-11,14-15,21H,5,7,9,12-13H2,1-3H3,(H,27,33)(H,29,32)
• InChIKey: QAJGVTXRJCYFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.795179
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.971306
• LogD (pH = 7.4): 3.9713855
• Log P: 3.9713867
• Molar Refractivity: 129.9276 cm^3
• Polarizability: 48.802727 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.96
• LOG S: -7.75
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4