1,1-dioxo-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1λ6-thiane-4-carboxamide

• ChemBase ID: 461643
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c12c(n(nc1)c1ncccc1)CCCC2NC(=O)C1CCS(=O)(=O)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)CC1)NC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C18H22N4O3S/c23-18(13-7-10-26(24,25)11-8-13)21-15-4-3-5-16-14(15)12-20-22(16)17-6-1-2-9-19-17/h1-2,6,9,12-13,15H,3-5,7-8,10-11H2,(H,21,23)
• InChIKey: ZTQJMTMJMMRZNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-1λ^6-thiane-4-carboxamide
• IUPAC Traditional name: 1,1-dioxo-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]-1λ^6-thiane-4-carboxamide
• Synonyms: N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.801928
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43309775
• LogD (pH = 7.4): 0.4332126
• Log P: 0.4332141
• Molar Refractivity: 98.812 cm^3
• Polarizability: 38.1425 Å^3
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.2
• LOG S: -2.96
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 3