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

• ChemBase ID: 448191
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(C(=O)NCCCc2cn(nc2)C)ccc1
• Canonical SMILES: Cn1ncc(c1)CCCNC(=O)c1cccc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H24N4O3S/c1-21-14-15(13-20-21)6-5-9-19-18(23)16-7-4-8-17(12-16)26(24,25)22-10-2-3-11-22/h4,7-8,12-14H,2-3,5-6,9-11H2,1H3,(H,19,23)
• InChIKey: QUXNSYMPUPCKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.011859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3922014
• LogD (pH = 7.4): 1.3923042
• Log P: 1.3923056
• Molar Refractivity: 112.3974 cm^3
• Polarizability: 38.792274 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: 1.4
• LOG S: -3.14
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6