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

• ChemBase ID: 364065
• Molecular Formular: C18H20N8
• Molecular Mass: 348.405
• Monoisotopic Mass: 348.18109268
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCCn1nnc2c1cccc2
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1CCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H20N8/c1-2-5-17-15(4-1)21-23-26(17)9-3-8-24-10-7-20-18(24)16-12-14-13-19-6-11-25(14)22-16/h1-2,4-5,7,10,12,19H,3,6,8-9,11,13H2
• InChIKey: SPEMPDBMVCDMFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8448178
• LogD (pH = 7.4): 0.96884876
• Log P: 1.5371505
• Molar Refractivity: 130.8695 cm^3
• Polarizability: 38.868782 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.12
• LOG S: -1.94
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 5