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

• ChemBase ID: 660310
• Molecular Formular: C20H27FN4O
• Molecular Mass: 358.4529832
• Monoisotopic Mass: 358.21688972
• SMILES: n12c(cc(n1)CN1C(CCC1)C)CN(CC2)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCn2c(C1)cc(n2)CN1CCCC1C
• InChI: InChI=1S/C20H27FN4O/c1-16-3-2-8-24(16)14-18-13-19-15-23(9-10-25(19)22-18)11-12-26-20-6-4-17(21)5-7-20/h4-7,13,16H,2-3,8-12,14-15H2,1H3
• InChIKey: RCAUAFQMJGBABN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.10776405
• LogD (pH = 7.4): 2.1551313
• Log P: 2.7229714
• Molar Refractivity: 112.1615 cm^3
• Polarizability: 38.826736 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.18
• LOG S: -2.67
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 6