3-{[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl}-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

• ChemBase ID: 391267
• Molecular Formular: C18H25N5O3S
• Molecular Mass: 391.4878
• Monoisotopic Mass: 391.16781069
• SMILES: S(=O)(=O)(N1CC(CC1)CN)c1cc(C(=O)NCCc2n(ncc2)C)ccc1
• Canonical SMILES: NCC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCCc1ccnn1C
• InChI: InChI=1S/C18H25N5O3S/c1-22-16(6-9-21-22)5-8-20-18(24)15-3-2-4-17(11-15)27(25,26)23-10-7-14(12-19)13-23/h2-4,6,9,11,14H,5,7-8,10,12-13,19H2,1H3,(H,20,24)
• InChIKey: FBXGPVCQURPZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl}-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide
• IUPAC Traditional name: 3-[3-(aminomethyl)pyrrolidin-1-ylsulfonyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
• Synonyms: 3-{[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl}-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0067425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5072925
• LogD (pH = 7.4): -2.7921226
• Log P: -0.49799427
• Molar Refractivity: 115.7433 cm^3
• Polarizability: 40.32195 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.07
• LOG S: -3.3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 6