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

• ChemBase ID: 620288
• Molecular Formular: C19H20FN7
• Molecular Mass: 365.4074032
• Monoisotopic Mass: 365.1764219
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H20FN7/c20-13-3-4-15-16(10-13)24-18(23-15)2-1-7-26-8-6-22-19(26)17-11-14-12-21-5-9-27(14)25-17/h3-4,6,8,10-11,21H,1-2,5,7,9,12H2,(H,23,24)
• InChIKey: QNULLOHWGZGBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.615023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0969195
• LogD (pH = 7.4): 1.383324
• Log P: 1.9760312
• Molar Refractivity: 121.2199 cm^3
• Polarizability: 39.389122 Å^3
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.43
• LOG S: -1.22
• Polar Surface Area: 76.35 Å^2
• Rotatable Bonds: 5