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

• ChemBase ID: 348141
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCCOc1cnccc1
• Canonical SMILES: c1ccc(cn1)OCCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H20N6O/c1-3-15(13-18-4-1)24-10-2-7-22-8-6-20-17(22)16-11-14-12-19-5-9-23(14)21-16/h1,3-4,6,8,11,13,19H,2,5,7,9-10,12H2
• InChIKey: FBGDGEUPZIGRSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propoxy]pyridine
• IUPAC Traditional name: 3-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)propoxy]pyridine
• Synonyms: 2-{1-[3-(3-pyridinyloxy)propyl]-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): -1.7416883
• LogD (pH = 7.4): 0.14082105
• Log P: 0.7100944
• Molar Refractivity: 111.9597 cm^3
• Polarizability: 35.283573 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.42
• LOG S: -1.51
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 6