5-{[2-(4-hydroxyphenyl)ethyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 834206
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCCc1ccc(cc1)O)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCCc1ccc(cc1)O)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-2-11-22-17-8-5-14(12-16(17)18(21-22)19(24)25)20-10-9-13-3-6-15(23)7-4-13/h3-4,6-7,14,20,23H,2,5,8-12H2,1H3,(H,24,25)
• InChIKey: HKMIYSHGMKLLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(4-hydroxyphenyl)ethyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-{[2-(4-hydroxyphenyl)ethyl]amino}-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 5-{[2-(4-hydroxyphenyl)ethyl]amino}-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0437334
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7160121
• LogD (pH = 7.4): 0.71592814
• Log P: 0.71683604
• Molar Refractivity: 108.082 cm^3
• Polarizability: 36.73854 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.97
• LOG S: -2.81
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 7