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

• ChemBase ID: 684407
• Molecular Formular: C17H22N6S
• Molecular Mass: 342.46178
• Monoisotopic Mass: 342.16266573
• SMILES: c1(c2n(C(c3nc(c(s3)C)C)CC)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CCC(n1ccnc1c1cc2n(n1)CCNC2)c1sc(c(n1)C)C
• InChI: InChI=1S/C17H22N6S/c1-4-15(17-20-11(2)12(3)24-17)22-7-6-19-16(22)14-9-13-10-18-5-8-23(13)21-14/h6-7,9,15,18H,4-5,8,10H2,1-3H3
• InChIKey: CCYXPPZTTAQRKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-2-[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propyl]-1,3-thiazole
• IUPAC Traditional name: 4,5-dimethyl-2-[1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)propyl]-1,3-thiazole
• Synonyms: 2-{1-[1-(4,5-dimethyl-1,3-thiazol-2-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): 0.17908524
• LogD (pH = 7.4): 1.9807068
• Log P: 2.5487075
• Molar Refractivity: 116.5127 cm^3
• Polarizability: 36.797935 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -1.73
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4