N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carboxamide

• ChemBase ID: 378719
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: S1(=O)(=O)NC(C(=O)NCc2n[nH]c3c2CCC3)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2ccccc2S(=O)(=O)N1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H18N4O3S/c21-16(17-9-14-11-5-3-6-12(11)18-19-14)13-8-10-4-1-2-7-15(10)24(22,23)20-13/h1-2,4,7,13,20H,3,5-6,8-9H2,(H,17,21)(H,18,19)
• InChIKey: JPVBBLQRYKBYIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,1-dioxo-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1,1-dioxo-3,4-dihydro-2H-1λ^6,2-benzothiazine-3-carboxamide
• Synonyms: N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-3,4-dihydro-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.03005
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8312985
• LogD (pH = 7.4): 0.8305203
• Log P: 0.8314224
• Molar Refractivity: 89.6615 cm^3
• Polarizability: 34.54416 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.74
• LOG S: -2.36
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 3