N-[(1-propyl-1H-pyrazol-4-yl)methyl]-3-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 600041
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(C(=O)NCc2cn(nc2)CCC)ccc1
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H24N4O3S/c1-2-8-21-14-15(13-20-21)12-19-18(23)16-6-5-7-17(11-16)26(24,25)22-9-3-4-10-22/h5-7,11,13-14H,2-4,8-10,12H2,1H3,(H,19,23)
• InChIKey: ZZLRUCLSFKYOTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-propyl-1H-pyrazol-4-yl)methyl]-3-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-[(1-propylpyrazol-4-yl)methyl]-3-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: N-[(1-propyl-1H-pyrazol-4-yl)methyl]-3-(pyrrolidin-1-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877219
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5383309
• LogD (pH = 7.4): 1.538405
• Log P: 1.538406
• Molar Refractivity: 112.314 cm^3
• Polarizability: 38.790203 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.59
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6