4-(3-phenyl-1H-pyrazol-4-yl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-1,2,3-triazole

• ChemBase ID: 365106
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: S(=O)(=O)(N1CCCC1)CCn1nnc(c2c(n[nH]c2)c2ccccc2)c1
• Canonical SMILES: O=S(=O)(N1CCCC1)CCn1nnc(c1)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C17H20N6O2S/c24-26(25,23-8-4-5-9-23)11-10-22-13-16(19-21-22)15-12-18-20-17(15)14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8-11H2,(H,18,20)
• InChIKey: MAKFEPQDYUBHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-phenyl-1H-pyrazol-4-yl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-(3-phenyl-1H-pyrazol-4-yl)-1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,3-triazole
• Synonyms: 4-(3-phenyl-1H-pyrazol-4-yl)-1-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.294053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6890771
• LogD (pH = 7.4): 1.6891236
• Log P: 1.6891297
• Molar Refractivity: 110.0903 cm^3
• Polarizability: 40.607254 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -3.18
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 5