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

• ChemBase ID: 725543
• Molecular Formular: C25H26N4O
• Molecular Mass: 398.50014
• Monoisotopic Mass: 398.21066147
• SMILES: n1(c2c(cn1)C(NCc1nc3c(c(c1)O)cccc3)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)n1ncc2c1CCCC2NCc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C25H26N4O/c1-16-7-5-11-23(17(16)2)29-24-12-6-10-21(20(24)15-27-29)26-14-18-13-25(30)19-8-3-4-9-22(19)28-18/h3-5,7-9,11,13,15,21,26H,6,10,12,14H2,1-2H3,(H,28,30)
• InChIKey: FNOOYACBYFBVDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.044043
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2323768
• LogD (pH = 7.4): 4.7776275
• Log P: 5.057177
• Molar Refractivity: 119.956 cm^3
• Polarizability: 47.745728 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.59
• LOG S: -5.71
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 4