1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-N-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 693786
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c12c(C(=O)N3CCC(C(=O)NCc4occc4)CC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1CCC(CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C20H23N5O3/c1-13-10-14(2)25-18(23-13)17(12-22-25)20(27)24-7-5-15(6-8-24)19(26)21-11-16-4-3-9-28-16/h3-4,9-10,12,15H,5-8,11H2,1-2H3,(H,21,26)
• InChIKey: XGKKQQKFKLBELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-N-(2-furylmethyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.104558
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5564556
• LogD (pH = 7.4): 0.5564596
• Log P: 0.5564604
• Molar Refractivity: 114.4909 cm^3
• Polarizability: 38.64114 Å^3
• Polar Surface Area: 92.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.14
• LOG S: -2.32
• Polar Surface Area: 92.74 Å^2
• Rotatable Bonds: 4