1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 573118
• Molecular Formular: C23H24N6O
• Molecular Mass: 400.47626
• Monoisotopic Mass: 400.20115942
• SMILES: c12c(C(=O)N3CCC(c4c(cn[nH]4)c4ccccc4)CC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C23H24N6O/c1-15-12-16(2)29-22(26-15)20(14-25-29)23(30)28-10-8-18(9-11-28)21-19(13-24-27-21)17-6-4-3-5-7-17/h3-7,12-14,18H,8-11H2,1-2H3,(H,24,27)
• InChIKey: NDRHINWIWFKTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-4-(4-phenyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 5,7-dimethyl-3-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3464713
• LogD (pH = 7.4): 2.3465416
• Log P: 2.3465426
• Molar Refractivity: 127.9503 cm^3
• Polarizability: 44.585354 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: 1.29
• LOG S: -3.22
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3