ethyl 6-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase ID: 577976
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c12c(cnn1cc(cn2)CN1CC(c2[nH]ncc2)CCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1ncc(c2)CN1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C18H22N6O2/c1-2-26-18(25)15-9-21-24-11-13(8-19-17(15)24)10-23-7-3-4-14(12-23)16-5-6-20-22-16/h5-6,8-9,11,14H,2-4,7,10,12H2,1H3,(H,20,22)
• InChIKey: ZWDAUCYTTFXPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC Traditional name: ethyl 6-{[3-(2H-pyrazol-3-yl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate
• Synonyms: ethyl 6-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3654995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2354817
• LogD (pH = 7.4): 0.53875434
• Log P: 1.4136317
• Molar Refractivity: 109.4189 cm^3
• Polarizability: 36.8546 Å^3
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.19
• LOG S: -2.25
• Polar Surface Area: 88.41 Å^2
• Rotatable Bonds: 6