3-(azetidine-1-carbonyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]benzene-1-sulfonamide

• ChemBase ID: 760764
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(NCC(n1nc(cc1C)C)C)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)C(CNS(=O)(=O)c1cccc(c1)C(=O)N1CCC1)C
• InChI: InChI=1S/C18H24N4O3S/c1-13-10-14(2)22(20-13)15(3)12-19-26(24,25)17-7-4-6-16(11-17)18(23)21-8-5-9-21/h4,6-7,10-11,15,19H,5,8-9,12H2,1-3H3
• InChIKey: VWOWZWJZDRYTLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-N-[2-(3,5-dimethylpyrazol-1-yl)propyl]benzenesulfonamide
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.875618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96366423
• LogD (pH = 7.4): 0.9651475
• Log P: 0.9664673
• Molar Refractivity: 112.0332 cm^3
• Polarizability: 38.717216 Å^3
• Polar Surface Area: 84.3 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: 0.99
• LOG S: -2.79
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5