1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1H-pyrazol-1-ylmethyl)piperidine

• ChemBase ID: 543719
• Molecular Formular: C17H22N6
• Molecular Mass: 310.39678
• Monoisotopic Mass: 310.19059473
• SMILES: n12c(nc(cc1N1CCC(Cn3nccc3)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCC(CC1)Cn1cccn1)C
• InChI: InChI=1S/C17H22N6/c1-13-11-17(23-16(19-13)10-14(2)20-23)21-8-4-15(5-9-21)12-22-7-3-6-18-22/h3,6-7,10-11,15H,4-5,8-9,12H2,1-2H3
• InChIKey: YPENAFQCCCWXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8108747
• LogD (pH = 7.4): 1.8113846
• Log P: 1.8113911
• Molar Refractivity: 111.8809 cm^3
• Polarizability: 33.69061 Å^3
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.09
• LOG S: -3.25
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 3