N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 381598
• Molecular Formular: C20H25FN6O
• Molecular Mass: 384.4505032
• Monoisotopic Mass: 384.20738767
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1nn2c(c1)CN(CC2)C(C)C)C
• InChI: InChI=1S/C20H25FN6O/c1-13(2)26-8-9-27-15(12-26)11-18(24-27)20(28)25(3)7-6-19-22-16-5-4-14(21)10-17(16)23-19/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,22,23)
• InChIKey: FBOXSPDOXVMDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-5-isopropyl-N-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-5-isopropyl-N-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.882203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8836582
• LogD (pH = 7.4): 1.9716041
• Log P: 2.011817
• Molar Refractivity: 116.8457 cm^3
• Polarizability: 40.834324 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -3.21
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5