3-(methoxymethyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrrolidine

• ChemBase ID: 758646
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: n1n2c(cc1CN1CC(CC1)COC)CNCC2
• Canonical SMILES: COCC1CCN(C1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C13H22N4O/c1-18-10-11-2-4-16(8-11)9-12-6-13-7-14-3-5-17(13)15-12/h6,11,14H,2-5,7-10H2,1H3
• InChIKey: HRJWBEZZPONXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrrolidine
• IUPAC Traditional name: 3-(methoxymethyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}pyrrolidine
• Synonyms: 2-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.5591564
• LogD (pH = 7.4): -1.1936582
• Log P: -0.25042555
• Molar Refractivity: 82.7321 cm^3
• Polarizability: 27.75232 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.3
• LOG S: 0.6
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 4