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

• ChemBase ID: 860516
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H24N6O/c27-20(16-14-21-26-11-5-3-6-17(16)26)24-12-8-15(9-13-24)19-23-22-18-7-2-1-4-10-25(18)19/h3,5-6,11,14-15H,1-2,4,7-10,12-13H2
• InChIKey: PPFXQCOOEOCOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC Traditional name: 1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• Synonyms: 3-[1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-4-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5773882
• LogD (pH = 7.4): 1.5778953
• Log P: 1.5779017
• Molar Refractivity: 115.6923 cm^3
• Polarizability: 39.121964 Å^3
• Polar Surface Area: 68.32 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: 0.81
• LOG S: -2.55
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 2