methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 596764
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(nn2c(c1)CN(C(=O)[C@@H]1NCc3c(C1)cccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)[C@@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C18H20N4O3/c1-25-18(24)16-9-14-11-21(6-7-22(14)20-16)17(23)15-8-12-4-2-3-5-13(12)10-19-15/h2-5,9,15,19H,6-8,10-11H2,1H3/t15-/m1/s1
• InChIKey: LBRSXBJFFMLGBR-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3521936
• LogD (pH = 7.4): 0.3727141
• Log P: 0.9919689
• Molar Refractivity: 103.1389 cm^3
• Polarizability: 35.3472 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -2.62
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3