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

• ChemBase ID: 567937
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: n12c(cc(nc1ccn2)CCC)N1CCC(c2n3c(nn2)cccc3)CC1
• Canonical SMILES: CCCc1cc(N2CCC(CC2)c2nnc3n2cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C20H23N7/c1-2-5-16-14-19(27-17(22-16)7-10-21-27)25-12-8-15(9-13-25)20-24-23-18-6-3-4-11-26(18)20/h3-4,6-7,10-11,14-15H,2,5,8-9,12-13H2,1H3
• InChIKey: WQBLJTQHZJDTOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-[1-(5-propylpyrazolo[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): 2.344453
• LogD (pH = 7.4): 2.3453891
• Log P: 2.345401
• Molar Refractivity: 117.6064 cm^3
• Polarizability: 39.040066 Å^3
• Polar Surface Area: 63.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.09
• LOG S: -4.47
• Polar Surface Area: 63.62 Å^2
• Rotatable Bonds: 4