5-(1,1-dioxo-1λ6-thiomorpholin-4-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase ID: 624219
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: c12c(nn(c1CCC(C2)N1CCS(=O)(=O)CC1)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N1CCS(=O)(=O)CC1)C(=O)O
• InChI: InChI=1S/C15H21N3O4S/c1-2-5-18-13-4-3-11(10-12(13)14(16-18)15(19)20)17-6-8-23(21,22)9-7-17/h2,11H,1,3-10H2,(H,19,20)
• InChIKey: FHBKVQAIPHCLPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• Synonyms: 1-allyl-5-(1,1-dioxidothiomorpholin-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.733514
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9512445
• LogD (pH = 7.4): -3.0790403
• Log P: -0.32515827
• Molar Refractivity: 97.5201 cm^3
• Polarizability: 33.661247 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.24
• LOG S: -1.47
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4