1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(3-fluoro-4-methoxybenzoyl)piperidine

• ChemBase ID: 316040
• Molecular Formular: C22H23FN4O3
• Molecular Mass: 410.4414232
• Monoisotopic Mass: 410.17541884
• SMILES: c12n(nc(c1)C(=O)N1CC(C(=O)c3cc(c(cc3)OC)F)CCC1)c(cc(n2)C)C
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)c1cc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C22H23FN4O3/c1-13-9-14(2)27-20(24-13)11-18(25-27)22(29)26-8-4-5-16(12-26)21(28)15-6-7-19(30-3)17(23)10-15/h6-7,9-11,16H,4-5,8,12H2,1-3H3
• InChIKey: LPCQBQZRCWZAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(3-fluoro-4-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(3-fluoro-4-methoxybenzoyl)piperidine
• Synonyms: {1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3-piperidinyl}(3-fluoro-4-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.349255
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6360304
• LogD (pH = 7.4): 2.6360347
• Log P: 2.6360347
• Molar Refractivity: 120.7392 cm^3
• Polarizability: 40.967194 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.19
• LOG S: -4.71
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3