N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 447580
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(NC(Cc1[nH]nc(c1)C)C)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: CC(NS(=O)(=O)c1cccc(c1)C(=O)N1CCCC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H24N4O3S/c1-13-10-16(20-19-13)11-14(2)21-26(24,25)17-7-5-6-15(12-17)18(23)22-8-3-4-9-22/h5-7,10,12,14,21H,3-4,8-9,11H2,1-2H3,(H,19,20)
• InChIKey: NOZXGBWOPDTERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0619644
• LogD (pH = 7.4): 1.0619909
• Log P: 1.0633057
• Molar Refractivity: 101.5786 cm^3
• Polarizability: 38.792915 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.871047

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.13
• LOG S: -2.91
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5