3-(azetidine-1-carbonyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methylbenzene-1-sulfonamide

• ChemBase ID: 764304
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N(Cc1n[nH]c2c1CCC2)C)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1n[nH]c2c1CCC2)C)N1CCC1
• InChI: InChI=1S/C18H22N4O3S/c1-21(12-17-15-7-3-8-16(15)19-20-17)26(24,25)14-6-2-5-13(11-14)18(23)22-9-4-10-22/h2,5-6,11H,3-4,7-10,12H2,1H3,(H,19,20)
• InChIKey: LRJUGWQTBGJJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methylbenzenesulfonamide
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0948561
• LogD (pH = 7.4): 1.0949628
• Log P: 1.0949641
• Molar Refractivity: 100.468 cm^3
• Polarizability: 37.998802 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -2.73
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 4