1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 706747
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-15-10-23-21-19(12-25-28(21)13-15)22(29)27-9-5-8-17(14-27)20-18(11-24-26-20)16-6-3-2-4-7-16/h2-4,6-7,10-13,17H,5,8-9,14H2,1H3,(H,24,26)
• InChIKey: KBZLMONLSMKWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 6-methyl-3-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.57052
• LogD (pH = 7.4): 2.570588
• Log P: 2.570589
• Molar Refractivity: 123.1515 cm^3
• Polarizability: 42.82112 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.73
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3