methyl 5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 599418
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: c1(nn2c(c1)CN(C(=O)CCn1nnc3c1cccc3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CCn1nnc2c1cccc2
• InChI: InChI=1S/C17H18N6O3/c1-26-17(25)14-10-12-11-21(8-9-22(12)19-14)16(24)6-7-23-15-5-3-2-4-13(15)18-20-23/h2-5,10H,6-9,11H2,1H3
• InChIKey: GURCRSNSTQPUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[3-(1,2,3-benzotriazol-1-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8704961
• LogD (pH = 7.4): 0.8705004
• Log P: 0.87050045
• Molar Refractivity: 114.7515 cm^3
• Polarizability: 36.164497 Å^3
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.95
• LOG S: -2.6
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 5