ethyl 3-(3-phenylpropyl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidine-3-carboxylate

• ChemBase ID: 738946
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(C(=O)OCC)(CCCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCCN(C1)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C24H28N4O3/c1-2-31-23(30)24(12-6-11-19-9-4-3-5-10-19)13-7-15-27(18-24)22(29)20-17-21-25-14-8-16-28(21)26-20/h3-5,8-10,14,16-17H,2,6-7,11-13,15,18H2,1H3
• InChIKey: XGPBHENZNLOVAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3-phenylpropyl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-(3-phenylpropyl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-phenylpropyl)-1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0920596
• LogD (pH = 7.4): 4.0920596
• Log P: 4.0920596
• Molar Refractivity: 128.418 cm^3
• Polarizability: 45.048504 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.2
• LOG S: -4.95
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 6