2-(3-chlorophenoxy)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide

• ChemBase ID: 500827
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: n12nc(cc1CNCC2)CNC(=O)C(Oc1cc(Cl)ccc1)C
• Canonical SMILES: O=C(C(Oc1cccc(c1)Cl)C)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H19ClN4O2/c1-11(23-15-4-2-3-12(17)7-15)16(22)19-9-13-8-14-10-18-5-6-21(14)20-13/h2-4,7-8,11,18H,5-6,9-10H2,1H3,(H,19,22)
• InChIKey: DZNCNXUTDCXXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67120457
• LogD (pH = 7.4): 0.9971146
• Log P: 1.4237303
• Molar Refractivity: 98.7737 cm^3
• Polarizability: 34.11714 Å^3
• Polar Surface Area: 68.18 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: 1.14
• LOG S: -2.62
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5