N-cyclopropyl-3-[5-(3-methanesulfonylpropanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase ID: 615946
• Molecular Formular: C16H24N4O4S
• Molecular Mass: 368.45116
• Monoisotopic Mass: 368.15182627
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)CCS(=O)(=O)C)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)CCS(=O)(=O)C
• InChI: InChI=1S/C16H24N4O4S/c1-25(23,24)9-6-16(22)19-7-8-20-14(11-19)10-13(18-20)4-5-15(21)17-12-2-3-12/h10,12H,2-9,11H2,1H3,(H,17,21)
• InChIKey: KMBJSKPIKDYECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-[5-(3-methanesulfonylpropanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC Traditional name: N-cyclopropyl-3-[5-(3-methanesulfonylpropanoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• Synonyms: N-cyclopropyl-3-{5-[3-(methylsulfonyl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.183015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0540845
• LogD (pH = 7.4): -2.0540373
• Log P: -2.0540366
• Molar Refractivity: 103.689 cm^3
• Polarizability: 36.31695 Å^3
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -2.38
• LOG S: -1.16
• Polar Surface Area: 101.37 Å^2
• Rotatable Bonds: 7