1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 494038
• Molecular Formular: C22H24N6
• Molecular Mass: 372.46616
• Monoisotopic Mass: 372.2062448
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(c2n3c(nn2)cccc3)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)c1nnc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C22H24N6/c1-26-14-19(21(25-26)17-8-3-2-4-9-17)16-27-12-7-10-18(15-27)22-24-23-20-11-5-6-13-28(20)22/h2-6,8-9,11,13-14,18H,7,10,12,15-16H2,1H3
• InChIKey: ZBPWCAYNWYXKFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-{1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5158019
• LogD (pH = 7.4): 1.0065534
• Log P: 2.7501047
• Molar Refractivity: 124.4458 cm^3
• Polarizability: 43.311913 Å^3
• Polar Surface Area: 51.25 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: 2.92
• LOG S: -3.4
• Polar Surface Area: 51.25 Å^2
• Rotatable Bonds: 4