3-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-(propan-2-yl)propanamide

• ChemBase ID: 397630
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1Cc2n(nc(c2)CCC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H26N6O2/c1-12(2)20-17(26)7-6-13-10-14-11-24(8-9-25(14)23-13)19(27)18-15-4-3-5-16(15)21-22-18/h10,12H,3-9,11H2,1-2H3,(H,20,26)(H,21,22)
• InChIKey: ACAZYVMPDHJRDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-(propan-2-yl)propanamide
• IUPAC Traditional name: 3-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-isopropylpropanamide
• Synonyms: N-isopropyl-3-[5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.889197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7801587
• LogD (pH = 7.4): 0.78020966
• Log P: 0.7802105
• Molar Refractivity: 113.9535 cm^3
• Polarizability: 38.1173 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.27
• LOG S: -2.13
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5