N-methyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(quinolin-5-ylmethyl)propanamide

• ChemBase ID: 367006
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H23N5O/c1-24(14-15-4-2-6-19-18(15)5-3-9-22-19)20(26)8-7-16-12-17-13-21-10-11-25(17)23-16/h2-6,9,12,21H,7-8,10-11,13-14H2,1H3
• InChIKey: MUHGDFCODVECPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(quinolin-5-ylmethyl)propanamide
• IUPAC Traditional name: N-methyl-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-(quinolin-5-ylmethyl)propanamide
• Synonyms: N-methyl-N-(5-quinolinylmethyl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9437172
• LogD (pH = 7.4): 0.74795514
• Log P: 1.186701
• Molar Refractivity: 111.7522 cm^3
• Polarizability: 40.007446 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.21
• LOG S: -3.24
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5