3-(4-chloro-1H-pyrazol-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}propanamide

• ChemBase ID: 693074
• Molecular Formular: C17H25ClN6O
• Molecular Mass: 364.873
• Monoisotopic Mass: 364.17783713
• SMILES: n12c(cc(n1)CNC(=O)CCn1ncc(c1)Cl)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)CCn1ncc(c1)Cl)C
• InChI: InChI=1S/C17H25ClN6O/c1-13(2)10-22-5-6-24-16(12-22)7-15(21-24)9-19-17(25)3-4-23-11-14(18)8-20-23/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,19,25)
• InChIKey: NRWFZUMIUSXLRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1H-pyrazol-1-yl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-(4-chloropyrazol-1-yl)-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}propanamide
• Synonyms: 3-(4-chloro-1H-pyrazol-1-yl)-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.484377
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2028787
• LogD (pH = 7.4): 0.56543034
• Log P: 1.3048612
• Molar Refractivity: 120.4583 cm^3
• Polarizability: 37.647453 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -2.61
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7