1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 506335
• Molecular Formular: C17H19N7S
• Molecular Mass: 353.44466
• Monoisotopic Mass: 353.14226464
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(c2n3c(nn2)cccc3)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)c1nnc2n1cccc2)C
• InChI: InChI=1S/C17H19N7S/c1-11-14-16(22(2)21-11)18-17(25-14)23-9-6-12(7-10-23)15-20-19-13-5-3-4-8-24(13)15/h3-5,8,12H,6-7,9-10H2,1-2H3
• InChIKey: OCCRUNWTDMSSSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-[1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-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): 1.6936313
• LogD (pH = 7.4): 1.694615
• Log P: 1.6946275
• Molar Refractivity: 111.0591 cm^3
• Polarizability: 36.51621 Å^3
• Polar Surface Area: 64.14 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: 2.11
• LOG S: -4.69
• Polar Surface Area: 64.14 Å^2
• Rotatable Bonds: 2