1-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 463130
• Molecular Formular: C15H20N6S
• Molecular Mass: 316.4245
• Monoisotopic Mass: 316.14701567
• SMILES: c12nc(sc1c(nn2C)C)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1cc(n(n1)C1CCN(C1)c1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C15H20N6S/c1-9-7-10(2)21(17-9)12-5-6-20(8-12)15-16-14-13(22-15)11(3)18-19(14)4/h7,12H,5-6,8H2,1-4H3
• InChIKey: ZMLFVLZXNUFVBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-3-yl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• Synonyms: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9818611
• LogD (pH = 7.4): 1.9846869
• Log P: 1.984723
• Molar Refractivity: 110.0278 cm^3
• Polarizability: 32.927273 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.87
• LOG S: -3.1
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 2