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

• ChemBase ID: 512648
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(c2n3c(nn2)cccc3)CC1)C
• Canonical SMILES: Cc1cc(N2CCC(CC2)c2nnc3n2cccc3)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H23N7/c1-13-12-18(27-19(21-13)14(2)15(3)24-27)25-10-7-16(8-11-25)20-23-22-17-6-4-5-9-26(17)20/h4-6,9,12,16H,7-8,10-11H2,1-3H3
• InChIKey: JJOIMLNFEHHVEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8438643
• LogD (pH = 7.4): 1.8450726
• Log P: 1.8450881
• Molar Refractivity: 118.0112 cm^3
• Polarizability: 38.881145 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: 2.95
• LOG S: -4.36
• Polar Surface Area: 63.62 Å^2
• Rotatable Bonds: 2