N-[3-(1H-imidazol-1-yl)propyl]-2-methanesulfonyl-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 689980
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(CC(=O)N(Cc1cnccc1)CCCn1cncc1)C
• Canonical SMILES: O=C(N(Cc1cccnc1)CCCn1cncc1)CS(=O)(=O)C
• InChI: InChI=1S/C15H20N4O3S/c1-23(21,22)12-15(20)19(11-14-4-2-5-16-10-14)8-3-7-18-9-6-17-13-18/h2,4-6,9-10,13H,3,7-8,11-12H2,1H3
• InChIKey: NOPIAGRJRWYPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-methanesulfonyl-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-methanesulfonyl-N-(pyridin-3-ylmethyl)acetamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-2-(methylsulfonyl)-N-(pyridin-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.543304
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8578335
• LogD (pH = 7.4): -1.352635
• Log P: -1.3825932
• Molar Refractivity: 87.2458 cm^3
• Polarizability: 34.154064 Å^3
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.86
• LOG S: -1.98
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 8