4-methyl-5-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propyl]-1,3-thiazole

• ChemBase ID: 331522
• Molecular Formular: C16H20N6S
• Molecular Mass: 328.4352
• Monoisotopic Mass: 328.14701567
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCCc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1CCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H20N6S/c1-12-15(23-11-19-12)3-2-6-21-7-5-18-16(21)14-9-13-10-17-4-8-22(13)20-14/h5,7,9,11,17H,2-4,6,8,10H2,1H3
• InChIKey: RVKSFXYFJSMOBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propyl]-1,3-thiazole
• IUPAC Traditional name: 4-methyl-5-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)propyl]-1,3-thiazole
• Synonyms: 2-{1-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.779693
• LogD (pH = 7.4): 1.035738
• Log P: 1.6040629
• Molar Refractivity: 112.4056 cm^3
• Polarizability: 34.9604 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.3
• LOG S: -1.64
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5