1-[4-({[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]imidazolidin-2-one

• ChemBase ID: 683217
• Molecular Formular: C25H29N5O
• Molecular Mass: 415.53066
• Monoisotopic Mass: 415.23721057
• SMILES: n1(c2c(cn1)C(NCc1ccc(N3C(=O)NCC3)cc1)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)CNC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C25H29N5O/c1-17-6-9-21(14-18(17)2)30-24-5-3-4-23(22(24)16-28-30)27-15-19-7-10-20(11-8-19)29-13-12-26-25(29)31/h6-11,14,16,23,27H,3-5,12-13,15H2,1-2H3,(H,26,31)
• InChIKey: CNLZRKPRZFMFGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[4-({[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)phenyl]imidazolidin-2-one
• Synonyms: 1-[4-({[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585336
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0512741
• LogD (pH = 7.4): 2.676279
• Log P: 3.9419975
• Molar Refractivity: 124.1593 cm^3
• Polarizability: 47.58525 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.95
• LOG S: -6.15
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5