3-[5-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-N-(propan-2-yl)propanamide

• ChemBase ID: 738349
• Molecular Formular: C18H25ClN6O2
• Molecular Mass: 392.8831
• Monoisotopic Mass: 392.17275175
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1Cc2n(nc(c2)CCC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1n(C)nc(c1Cl)C)C
• InChI: InChI=1S/C18H25ClN6O2/c1-11(2)20-15(26)6-5-13-9-14-10-24(7-8-25(14)22-13)18(27)17-16(19)12(3)21-23(17)4/h9,11H,5-8,10H2,1-4H3,(H,20,26)
• InChIKey: FNFDXHNLUGAMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2829895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40160245
• LogD (pH = 7.4): 0.40167207
• Log P: 0.40167296
• Molar Refractivity: 125.9026 cm^3
• Polarizability: 38.960716 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.63
• LOG S: -2.84
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5