2-tert-butyl-5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 667165
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n12c(cc(n1)C(C)(C)C)[nH]c(c1c(n[nH]c1)c1cc(OC)ccc1)cc2=O
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1c1cc(=O)n2c([nH]1)cc(n2)C(C)(C)C
• InChI: InChI=1S/C20H21N5O2/c1-20(2,3)16-10-17-22-15(9-18(26)25(17)24-16)14-11-21-23-19(14)12-6-5-7-13(8-12)27-4/h5-11,22H,1-4H3,(H,21,23)
• InChIKey: JKSXMAWHKXIPBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-tert-butyl-5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-tert-butyl-5-[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.012635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5138953
• LogD (pH = 7.4): 3.5138645
• Log P: 3.513966
• Molar Refractivity: 105.7187 cm^3
• Polarizability: 40.103195 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -3.98
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 4