N-cyclobutyl-3-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}sulfonyl)benzamide

• ChemBase ID: 564495
• Molecular Formular: C19H24N4O3S
• Molecular Mass: 388.48386
• Monoisotopic Mass: 388.15691165
• SMILES: S(=O)(=O)(N1Cc2c([nH]nc2CC)CC1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C19H24N4O3S/c1-2-17-16-12-23(10-9-18(16)22-21-17)27(25,26)15-8-3-5-13(11-15)19(24)20-14-6-4-7-14/h3,5,8,11,14H,2,4,6-7,9-10,12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: RZDRFKSAQFXSSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-3-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}sulfonyl)benzamide
• IUPAC Traditional name: N-cyclobutyl-3-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylsulfonyl}benzamide
• Synonyms: N-cyclobutyl-3-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.951091
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6022142
• LogD (pH = 7.4): 1.6028217
• Log P: 1.6028296
• Molar Refractivity: 104.6125 cm^3
• Polarizability: 39.904224 Å^3
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.4
• LOG S: -4.08
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 4