1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}azepan-4-ol

• ChemBase ID: 340028
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: n12c(cc(nc1ccn2)CCC)N1CCC(O)CCC1
• Canonical SMILES: CCCc1nc2ccnn2c(c1)N1CCCC(CC1)O
• InChI: InChI=1S/C15H22N4O/c1-2-4-12-11-15(19-14(17-12)6-8-16-19)18-9-3-5-13(20)7-10-18/h6,8,11,13,20H,2-5,7,9-10H2,1H3
• InChIKey: VAELTZMTDLXDKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}azepan-4-ol
• IUPAC Traditional name: 1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}azepan-4-ol
• Synonyms: 1-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.21765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9621578
• LogD (pH = 7.4): 1.9622039
• Log P: 1.9622045
• Molar Refractivity: 89.6438 cm^3
• Polarizability: 29.90926 Å^3
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -2.81
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 3