2-amino-N-[1-(1H-pyrazol-1-yl)propan-2-yl]pentanamide dihydrochloride

• ChemBase ID: 243088
• Molecular Formular: C11H22Cl2N4O
• Molecular Mass: 297.22458
• Monoisotopic Mass: 296.1170667
• SMILES: C(=O)(NC(Cn1nccc1)C)C(N)CCC.Cl.Cl
• Canonical SMILES: CCCC(C(=O)NC(Cn1cccn1)C)N.Cl.Cl
• InChI: InChI=1S/C11H20N4O.2ClH/c1-3-5-10(12)11(16)14-9(2)8-15-7-4-6-13-15;;/h4,6-7,9-10H,3,5,8,12H2,1-2H3,(H,14,16);2*1H
• InChIKey: LLJVCUBBHXGKHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[1-(1H-pyrazol-1-yl)propan-2-yl]pentanamide dihydrochloride
• IUPAC Traditional name: 2-amino-N-[1-(pyrazol-1-yl)propan-2-yl]pentanamide dihydrochloride
• Synonyms: 2-amino-N-[1-(1H-pyrazol-1-yl)propan-2-yl]pentanamide dihydrochloride

Database IDs

• MDL Number: MFCD22578586
• PubChem SID: 164298998
• PubChem CID: 71757159

CALCULATED PROPERTIES

• Acid pKa: 15.3684845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2323656
• LogD (pH = 7.4): -0.62219375
• Log P: 0.45126915
• Molar Refractivity: 73.7524 cm^3
• Polarizability: 24.605085 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.646

Product Information

• Purity: 95%