1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 734149
• Molecular Formular: C19H21N7
• Molecular Mass: 347.41694
• Monoisotopic Mass: 347.18584371
• SMILES: n12c(nc(cc1N1CCC(c3n4c(nn3)cccc4)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCC(CC1)c1nnc2n1cccc2)C
• InChI: InChI=1S/C19H21N7/c1-13-12-18(26-17(20-13)11-14(2)23-26)24-9-6-15(7-10-24)19-22-21-16-5-3-4-8-25(16)19/h3-5,8,11-12,15H,6-7,9-10H2,1-2H3
• InChIKey: JKPNPRAINABXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-[1-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl][1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3303847
• LogD (pH = 7.4): 1.3316505
• Log P: 1.3316667
• Molar Refractivity: 112.97 cm^3
• Polarizability: 37.12172 Å^3
• Polar Surface Area: 63.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -3.86
• Polar Surface Area: 63.62 Å^2
• Rotatable Bonds: 2