N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 823211
• Molecular Formular: C17H17ClN4O3
• Molecular Mass: 360.79488
• Monoisotopic Mass: 360.0989181
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCC(COc1ccc(Cl)cc1)O
• Canonical SMILES: OC(COc1ccc(cc1)Cl)CNC(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C17H17ClN4O3/c1-11-6-19-16-15(8-21-22(16)9-11)17(24)20-7-13(23)10-25-14-4-2-12(18)3-5-14/h2-6,8-9,13,23H,7,10H2,1H3,(H,20,24)
• InChIKey: SSDBTLRHGJSTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-[3-(4-chlorophenoxy)-2-hydroxypropyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.771523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8584664
• LogD (pH = 7.4): 1.858468
• Log P: 1.8584697
• Molar Refractivity: 104.1094 cm^3
• Polarizability: 35.345276 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.9
• LOG S: -4.31
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 6