1-ethyl-5-({[3-(methylcarbamoyl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 830941
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1cc(C(=O)NC)ccc1)C(=O)O
• Canonical SMILES: CNC(=O)c1cccc(c1)CNC1CCc2c(C1)c(nn2CC)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-3-23-16-8-7-14(10-15(16)17(22-23)19(25)26)21-11-12-5-4-6-13(9-12)18(24)20-2/h4-6,9,14,21H,3,7-8,10-11H2,1-2H3,(H,20,24)(H,25,26)
• InChIKey: QBMJBOUKJVMZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-({[3-(methylcarbamoyl)phenyl]methyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 1-ethyl-5-({[3-(methylcarbamoyl)phenyl]methyl}amino)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-ethyl-5-({3-[(methylamino)carbonyl]benzyl}amino)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0475342
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7172672
• LogD (pH = 7.4): -0.7208341
• Log P: -0.7165328
• Molar Refractivity: 110.7972 cm^3
• Polarizability: 37.214798 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.76
• LOG S: -2.45
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 6