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

• ChemBase ID: 622010
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc(on1)CC)C)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1noc(n1)CC)C)C(=O)O
• InChI: InChI=1S/C17H23N5O3/c1-4-8-22-13-7-6-11(9-12(13)16(19-22)17(23)24)21(3)10-14-18-15(5-2)25-20-14/h4,11H,1,5-10H2,2-3H3,(H,23,24)
• InChIKey: SZPDSHUWGSCSFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0041041
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5342333
• LogD (pH = 7.4): -1.0112431
• Log P: -0.5223243
• Molar Refractivity: 105.7253 cm^3
• Polarizability: 34.820686 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.42
• LOG S: -2.93
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 7