N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 513254
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(NCc1n(cnn1)CCC)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: CCCn1cnnc1CNS(=O)(=O)c1cccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H23N5O3S/c1-2-8-22-13-18-20-16(22)12-19-26(24,25)15-7-5-6-14(11-15)17(23)21-9-3-4-10-21/h5-7,11,13,19H,2-4,8-10,12H2,1H3
• InChIKey: UHVXITYHXJUQRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.857678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32833332
• LogD (pH = 7.4): 0.32712668
• Log P: 0.32846683
• Molar Refractivity: 100.8053 cm^3
• Polarizability: 37.95054 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -2.29
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 6