N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 677287
• Molecular Formular: C16H27N5O3S
• Molecular Mass: 369.48228
• Monoisotopic Mass: 369.18346075
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCCC1N(S(=O)(=O)C)CCCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C16H27N5O3S/c1-20-10-7-14-13(11-20)15(19-18-14)16(22)17-8-6-12-5-3-4-9-21(12)25(2,23)24/h12H,3-11H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: BSESKLPBEKUUKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-methyl-N-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.032491
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5269222
• LogD (pH = 7.4): -1.0772754
• Log P: -0.9692861
• Molar Refractivity: 97.7576 cm^3
• Polarizability: 37.448174 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.85
• LOG S: -2.48
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 4