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

• ChemBase ID: 708104
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc(no1)C1CC1)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1onc(n1)C1CC1)C)C(=O)O
• InChI: InChI=1S/C17H23N5O3/c1-3-22-13-7-6-11(8-12(13)15(19-22)17(23)24)21(2)9-14-18-16(20-25-14)10-4-5-10/h10-11H,3-9H2,1-2H3,(H,23,24)
• InChIKey: ZEHBJOXAPSQJDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0055065
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9045604
• LogD (pH = 7.4): -1.110664
• Log P: -0.904203
• Molar Refractivity: 104.0835 cm^3
• Polarizability: 34.27943 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.57
• LOG S: -2.21
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 6