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

• ChemBase ID: 597147
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)CCn1c(ncc1)CC)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C16H21N5O3/c1-3-14-17-5-7-19(14)6-4-15(22)20-8-9-21-12(11-20)10-13(18-21)16(23)24-2/h5,7,10H,3-4,6,8-9,11H2,1-2H3
• InChIKey: ZXIVKECFCBVJCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6463605
• LogD (pH = 7.4): 0.15065463
• Log P: 0.34759465
• Molar Refractivity: 98.4545 cm^3
• Polarizability: 33.181553 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.43
• LOG S: -1.99
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 6