1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 546498
• Molecular Formular: C14H19N7S
• Molecular Mass: 317.41256
• Monoisotopic Mass: 317.14226464
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)c1nncn1C)C
• InChI: InChI=1S/C14H19N7S/c1-9-11-13(20(3)18-9)16-14(22-11)21-6-4-10(5-7-21)12-17-15-8-19(12)2/h8,10H,4-7H2,1-3H3
• InChIKey: PCJPAUGDPLUVKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1,3-dimethyl-5-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-1H-pyrazolo[3,4-d][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0126725
• LogD (pH = 7.4): 1.0135192
• Log P: 1.01353
• Molar Refractivity: 99.0322 cm^3
• Polarizability: 32.160183 Å^3
• Polar Surface Area: 64.66 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: 0.56
• LOG S: -1.99
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 2