N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-1-yl)benzene-1-sulfonamide

• ChemBase ID: 596794
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: S(=O)(=O)(NCC1CN(CC1)CC)c1ccc(n2nccc2)cc1
• Canonical SMILES: CCN1CCC(C1)CNS(=O)(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H22N4O2S/c1-2-19-11-8-14(13-19)12-18-23(21,22)16-6-4-15(5-7-16)20-10-3-9-17-20/h3-7,9-10,14,18H,2,8,11-13H2,1H3
• InChIKey: AQDDHIRNXAXRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(pyrazol-1-yl)benzenesulfonamide
• Synonyms: N-[(1-ethylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-1-yl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.678757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5026762
• LogD (pH = 7.4): 0.25634462
• Log P: 1.329974
• Molar Refractivity: 91.7922 cm^3
• Polarizability: 36.366184 Å^3
• Polar Surface Area: 67.23 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: 1.83
• LOG S: -2.19
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5