methyl 5-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 337646
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)CN(Cc1ncccc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CN(Cc1ccccn1)C
• InChI: InChI=1S/C17H21N5O3/c1-20(10-13-5-3-4-6-18-13)12-16(23)21-7-8-22-14(11-21)9-15(19-22)17(24)25-2/h3-6,9H,7-8,10-12H2,1-2H3
• InChIKey: FFXSEAXBCIDRFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-{2-[methyl(pyridin-2-ylmethyl)amino]acetyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-{[methyl(pyridin-2-ylmethyl)amino]acetyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.56111693
• LogD (pH = 7.4): -0.026687123
• Log P: -0.013028483
• Molar Refractivity: 102.6996 cm^3
• Polarizability: 35.196663 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.31
• LOG S: -1.98
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6