1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase ID: 742351
• Molecular Formular: C20H27N7
• Molecular Mass: 365.47528
• Monoisotopic Mass: 365.2327939
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: CCc1nc2ccnn2c(c1)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H27N7/c1-2-16-14-19(27-17(22-16)7-10-21-27)25-12-8-15(9-13-25)20-24-23-18-6-4-3-5-11-26(18)20/h7,10,14-15H,2-6,8-9,11-13H2,1H3
• InChIKey: ONKGKIZDOOWGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC Traditional name: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• Synonyms: 3-[1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.456883
• LogD (pH = 7.4): 2.4589138
• Log P: 2.4589398
• Molar Refractivity: 117.5165 cm^3
• Polarizability: 39.38283 Å^3
• Polar Surface Area: 64.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.27
• LOG S: -3.8
• Polar Surface Area: 64.14 Å^2
• Rotatable Bonds: 3