3-{ethyl[(5-methoxy-1H-indazol-3-yl)methyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 389431
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: S1(=O)(=O)CC(N(Cc2n[nH]c3c2cc(cc3)OC)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1n[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C15H21N3O3S/c1-3-18(11-6-7-22(19,20)10-11)9-15-13-8-12(21-2)4-5-14(13)16-17-15/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,16,17)
• InChIKey: VZPOOWDRUZUMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{ethyl[(5-methoxy-1H-indazol-3-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{ethyl[(5-methoxy-1H-indazol-3-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• Synonyms: (1,1-dioxidotetrahydro-3-thienyl)ethyl[(5-methoxy-1H-indazol-3-yl)methyl]amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 0.98
• LOG S: -1.39

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.078235
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.33098245
• LogD (pH = 7.4): 0.28090414
• Log P: 0.29839665
• Molar Refractivity: 85.8564 cm^3
• Polarizability: 35.01418 Å^3
• Polar Surface Area: 75.29 Å^2