methyl 2-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate

• ChemBase ID: 327714
• Molecular Formular: C18H21FN6O2
• Molecular Mass: 372.3967432
• Monoisotopic Mass: 372.17100216
• SMILES: c12n(nc(c1)CN(Cc1nc3c([nH]1)cc(cc3)F)C)CCN(C(=O)OC)C2
• Canonical SMILES: COC(=O)N1CCn2c(C1)cc(n2)CN(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C18H21FN6O2/c1-23(11-17-20-15-4-3-12(19)7-16(15)21-17)9-13-8-14-10-24(18(26)27-2)5-6-25(14)22-13/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,20,21)
• InChIKey: RKHGBDCILKDIRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• IUPAC Traditional name: methyl 2-({[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)amino}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• Synonyms: methyl 2-{[[(6-fluoro-1H-benzimidazol-2-yl)methyl](methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.080249
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7825752
• LogD (pH = 7.4): 1.1781306
• Log P: 1.1866326
• Molar Refractivity: 108.3944 cm^3
• Polarizability: 38.15232 Å^3
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -1.65
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 5