3-(azetidine-1-carbonyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylbenzene-1-sulfonamide

• ChemBase ID: 821316
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N(Cc1n[nH]c(c1)C1CC1)C)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1n[nH]c(c1)C1CC1)C)N1CCC1
• InChI: InChI=1S/C18H22N4O3S/c1-21(12-15-11-17(20-19-15)13-6-7-13)26(24,25)16-5-2-4-14(10-16)18(23)22-8-3-9-22/h2,4-5,10-11,13H,3,6-9,12H2,1H3,(H,19,20)
• InChIKey: AZODYKNTMKUMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylbenzenesulfonamide
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.057453
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9463983
• LogD (pH = 7.4): 0.946514
• Log P: 0.94651556
• Molar Refractivity: 99.8984 cm^3
• Polarizability: 38.073837 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -2.67
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 5