5-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 543549
• Molecular Formular: C18H20ClN5O3
• Molecular Mass: 389.8361
• Monoisotopic Mass: 389.12546721
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1Cc2n(nc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)NC1CC1
• InChI: InChI=1S/C18H20ClN5O3/c1-9-14(17(26)20-10(2)15(9)19)18(27)23-5-6-24-12(8-23)7-13(22-24)16(25)21-11-3-4-11/h7,11H,3-6,8H2,1-2H3,(H,20,26)(H,21,25)
• InChIKey: QKUWZWHUJJBSQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-(5-chloro-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-N-cyclopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-[(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-N-cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.671871
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.025058432
• LogD (pH = 7.4): 0.023034148
• Log P: 0.0250855
• Molar Refractivity: 112.7913 cm^3
• Polarizability: 37.471752 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.33
• LOG S: -3.64
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 3