3-(4-ethyl-1H-pyrazol-5-yl)-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine

• ChemBase ID: 681426
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c12c(C(=O)N3CC(c4c(cn[nH]4)CC)CCC3)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1c(C)nn2c1nc(C)cc2C
• InChI: InChI=1S/C20H26N6O/c1-5-15-10-21-23-18(15)16-7-6-8-25(11-16)20(27)17-14(4)24-26-13(3)9-12(2)22-19(17)26/h9-10,16H,5-8,11H2,1-4H3,(H,21,23)
• InChIKey: VSLLIJJXWBEGKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256258
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8300455
• LogD (pH = 7.4): 1.8302317
• Log P: 1.830234
• Molar Refractivity: 116.949 cm^3
• Polarizability: 39.015297 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: 0.8
• LOG S: -2.56
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3