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

• ChemBase ID: 384630
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCCc1ccc(cc1)O)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCCc1ccc(cc1)O)C(=O)O
• InChI: InChI=1S/C19H23N3O3/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/h2-4,6-7,14,20,23H,1,5,8-12H2,(H,24,25)
• InChIKey: LRVBFPARWDKWEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0431678
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.56793326
• LogD (pH = 7.4): 0.5678448
• Log P: 0.568756
• Molar Refractivity: 107.9721 cm^3
• Polarizability: 36.573242 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: 1.74
• LOG S: -2.6
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 7