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

• ChemBase ID: 839967
• Molecular Formular: C14H17N7S
• Molecular Mass: 315.39668
• Monoisotopic Mass: 315.12661458
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2nnc(s2)CC)ccn1
• Canonical SMILES: CCc1nnc(s1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H17N7S/c1-2-12-17-18-13(22-12)9-20-5-4-16-14(20)11-7-10-8-15-3-6-21(10)19-11/h4-5,7,15H,2-3,6,8-9H2,1H3
• InChIKey: NIKYEIJOTXFDOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7517458
• LogD (pH = 7.4): 0.051966246
• Log P: 0.62004375
• Molar Refractivity: 107.0374 cm^3
• Polarizability: 32.359955 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.12
• LOG S: -0.85
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 4