1-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase ID: 714022
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c1(c2n([C@@H]3[C@H](CN(C3)C)OCC)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1n1ccnc1c1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C16H24N6O/c1-3-23-15-11-20(2)10-14(15)21-6-5-18-16(21)13-8-12-9-17-4-7-22(12)19-13/h5-6,8,14-15,17H,3-4,7,9-11H2,1-2H3/t14-,15-/m0/s1
• InChIKey: AMACOLZYSNMIPV-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-{1-[(3R*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-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): -4.731587
• LogD (pH = 7.4): -1.22523
• Log P: 0.50024366
• Molar Refractivity: 109.8816 cm^3
• Polarizability: 34.76649 Å^3
• Polar Surface Area: 60.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.33
• LOG S: -0.67
• Polar Surface Area: 60.14 Å^2
• Rotatable Bonds: 4